GLASSY & LIQUID NETWORKS: DEFORMABILITY & MANIPULATION

Lead Research Organisation: University of Bath
Department Name: Physics

Abstract

Glassy networks are at the heart of many materials of significant scientific and technological importance, ranging from optical fibres and lasers to the phase change memory alloys used in DVDs. However, the structural and dynamical properties of these networks, and their adaptations when modifying compounds are added, are notoriously difficult to understand owing to the inherent structural disorder. The overall aim of this proposal is to gain definitive information on the properties of several key network forming materials by using an integrated approach which combines neutron and x-ray diffraction methods with solid state NMR and molecular dynamics simulations. The ultimate goal is to provide sufficient insight into network structures, such that glasses can be manipulated, or designed, to make materials with the desired functional properties.The work will focus on (i) binary systems for which the bonding, and hence the network topologies, are markedly different and (ii) networks modified by rare-earth and silver compounds which make them of significant technological importance. One generic theme will be the dependence of network properties, as a function of temperature and pressure, on a competition between the ordering that exists on different length scales, with the aim of understanding how network transformations (such as liquid-liquid phase transitions) occur (in terms of both the underlying network structure and atomic dynamics) and how they can be controlled. The molecular dynamics calculations will make use of first-principles methods, to unravel the interplay between atomic scale structure and chemical bonding, and will also apply highly flexible potential models, thus allowing for the structure and dynamics to be studied over the relatively long length- and time-scales that are relevant to glass formers.Specific themes to be covered include the effect of temperature and/or pressure in determining the network properties of the proto-typical binary systems ZnCl2, GeO2, GeSe2, AlCl3 and FeCl3 in which the bonding can take a substantially different character, varying from ionic to covalent. All of these systems are candidates for showing polyamorphic transformations i.e. a distinct change in the structure and properties of a liquid or its corresponding glass. An important objective is to understand the mechanisms by which different generic types of network structures transform and the corresponding changes in the transport coefficients. A long term goal is to obtain sufficient new information to help recover from extreme conditions metastable materials which have important functional properties. Neutron diffraction experiments will establish the domain of feasibility of using the method of isotope substitution to obtain an unambiguous representation of glass structure under pressure. NMR experiments will establish the feasibility of using the 73-Ge nucleus as a site-specific probe and success will open a new way for studying the structure of germanium-based compounds by using this method. The simulation studies will establish a relationship between electronic structure and potential model-based methodologies and, as a result, will steer the development of advanced potential models.In the field of modified networks, the phenomenon of rare-earth clustering in alumino-silicate glasses, which can have a deleterious effect on their optical properties, will be investigated. Part of this work will involve an accurate re-measurement of the neutron scattering lengths of those Nd isotopes which are the most important for the application of neutron scattering methods to materials based on this important optically active element. The structure and dynamical properties of fast-ion conducting glasses in the Ag-Ge-Se system will also be elucidated. These materials have application as the active element in programmable metallization cells which have promise as a scalable and manufacturable solid state memory for computers.

Publications

10 25 50
 
Description A key achievement was the development of high-pressure neutron diffraction to measure accurately the structure of glassy materials at pressures up to 8 GPa. This experimental method provides complementary information to x-ray diffraction, and the techniques were combined to investigate the detailed structure of several prototypical materials (ZnCl2, GeO2 and GeS2). The results, when combined with molecular dynamics simulations that give a good account of the experimental results, have started to elucidate the mechanisms of network collapse.

The nature of the liquid-liquid phase transition in supercooled yttria-alumina was investigated using time-resolved x-ray diffraction and pyrometry. The results contradicted previous claims, observing crystallization instead of a liquid-liquid transformation. The liquid-liquid transition is currently a hot topic in liquid state science and may provide an explanation for the anomalous properties of systems such as water. The results emphasize the complexity of the phenomenology in glass-forming liquids far from equilibrium. Our paper in the Physical Review Letters was an editor's suggestion.

The relation between the network topology and dynamical properties of glass-forming liquids was investigated within the framework of an ionic interaction model. A coupling was found between the "fragility" of liquids comprising tetrahedral motifs and the ordering on intermediate versus extended length scales. A "strong" to "fragile" transition was induced by a systematic variation of the anion polarizability, showing that fragility increases with the number of edge-sharing motifs.

Our work on chalcogenide systems (those containing S, Se or Te) has pushed forward the first principles molecular dynamics method for modelling these materials, which has proved to be a long standing challenge. Use of a different exchange-correlation functional scheme within the simulations has led to improved predictions for both the structural and dynamical properties. Our joint approach using diffraction and molecular dynamics simulations has also helped to elucidate the nature of glasses in the so-called intermediate phase, a "sweet spot" in glass forming systems where constraint counting methods indicate the formation of an ideal stress free network.

Accurate measurement of the neutron scattering lengths for the oxygen isotopes by using neutron interferometry revealed that oxygen can be used in as a site specific probe in scattering experiments. The method of neutron diffraction with oxygen isotope substitution was then developed to investigate the influence of quantum mechanical effects on the nature of the hydrogen bonded network in water. The results support a competing quantum effects model for water in which its structural and dynamical properties are governed by an offset between intra-molecular and inter-molecular quantum contributions. Our work was extensively covered in the press (e.g. New Scientist, Physics World, Chemistry World and Materials Today), and it was identified as "Cutting Edge Chemistry in 2011" by the Royal Society of Chemistry.

The work supported by this grant was also highlighted in the 2009, 2010 and 2011 annual reports of the Institut Laue- Langevin and the 2010 "Research Frontiers" report from SPring-8.
Exploitation Route The results show the potential for employing the method of neutron diffraction to measure the structure of materials in situ under high pressure conditions, a technique that will help to transform scientist's understanding of the properties of liquids and glasses under extreme conditions.

The research also introduces oxygen as a site-specific probe in neutron diffraction which is significant because oxygen is a ubiquitous element, playing an essential role in most scientific and technological disciplines.

The results also identify the most promising approaches for modelling accurately the structure of several different types of network-forming materials, including the most appropriate density functional for work on chalcogenide liquids and glasses.
Sectors Chemicals,Energy,Manufacturing, including Industrial Biotechology

URL http://people.bath.ac.uk/pyspss/index.htm
 
Description It is notoriously difficult to understand the structure-function relationship for amorphous materials because of the nature of structural disorder. Benchmark experimental results, as provided e.g. by the method of neutron diffraction with isotope substitution, are therefore required to test the validity of different modelling schemes e.g. first-principles versus classical molecular dynamics. Our research, by providing the required experimental information and by working with different theoretical teams, has enabled the first accurate modelling of chalcogenide and other liquid and glassy materials. Beneficiaries: Glass scientists and technologists Contribution Method: By providing benchmark experimental results for several key systems to test the validity of different modelling schemes.
First Year Of Impact 2009
Sector Chemicals,Energy,Manufacturing, including Industrial Biotechology
Impact Types Economic

 
Description ESRF Review Committee HD for Disordered Systems & Liquids (Grenoble, France) (2010-2012)
Geographic Reach Asia 
Policy Influence Type Participation in advisory committee
URL http://www.esrf.eu/UsersAndScience/UserGuide/Applying
 
Description Institute Laue-Langevin
Amount £10,000 (GBP)
Funding ID LTP-6-1 
Organisation Lohengrin (Institut Laue-Langevin) 
Sector Public
Country France
Start 08/2008 
End 12/2011
 
Description STFC Laboratories (Grouped)
Amount £18,500 (GBP)
Funding ID CMPC09105 
Organisation Science and Technologies Facilities Council (STFC) 
Sector Academic/University
Country United Kingdom
Start 10/2008 
End 09/2011
 
Title High-pressure neutron diffraction 
Description We have developed, over a period of several years, the method of in situ neutron diffraction to investigate the structure of liquid and glassy materials 
Type Of Material Improvements to research infrastructure 
Year Produced 2010 
Provided To Others? Yes  
Impact The results from the new technique haven been used extensively by theorists to develop realistic atomistic models for materials under compression. 
 
Title Structure of semiconducting versus fast-ion conducting glasses in the Ag-Ge-Se system 
Description Data sets for article entitled "Structure of semiconducting versus fast-ion conducting glasses in the Ag-Ge-Se system" published in Royal Society Open Science (http://dx.doi.org/10.1098/rsos.171401) 
Type Of Material Database/Collection of data 
Year Produced 2018 
Provided To Others? Yes  
Impact Publication: Zeidler A, Salmon PS, Whittaker DAJ, Piarristeguy A, Pradel A, Fischer HE, Benmore CJ, Gulbiten O. 2018 Structure of semiconducting versus fast-ion conducting glasses in the Ag-Ge-Se system. R. Soc. open sci. 5: 171401. http://dx.doi.org/10.1098/rsos.171401 
URL http://rsos.royalsocietypublishing.org/content/5/1/171401
 
Title Topological Ordering and Viscosity in the Glass-Forming Ge-Se System 
Description Data sets for the paper "Topological Ordering and Viscosity in the Glass-Forming Ge-Se System: The Search for a Structural or Dynamical Signature of the Intermediate Phase" published in Frontiers in Materials (https://www.frontiersin.org/articles/10.3389/fmats.2017.00032/full) 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
Impact Publication: Zeidler A, Salmon PS, Whittaker DAJ, Pizzey KJ and Hannon AC (2017) Topological Ordering and Viscosity in the Glass-Forming Ge-Se System: The Search for a Structural or Dynamical Signature of the Intermediate Phase. Front. Mater. 4:32. doi: 10.3389/fmats.2017.00032 
URL https://www.frontiersin.org/articles/10.3389/fmats.2017.00032/full
 
Description CNRS - Paris (Klotz) 
Organisation Pierre and Marie Curie University - Paris 6
Country France 
Sector Academic/University 
PI Contribution Expertise in disordered materials
Collaborator Contribution Expertise in high pressure
Impact 1. Zeidler A, Drewitt J W E, Salmon P S, Barnes A C, Crichton W A, Klotz S, Fischer H E, Benmore C J, Ramos S and Hannon A C, "Establishing the structure of GeS2 at high pressures and temperatures: a combined approach using x-ray and neutron diffraction" 2009 J. Phys.: Condens. Matter 21 474217 2. Drewitt J W E, Salmon P S, Barnes A C, Klotz S, Fischer H E and Crichton W A, "Structure of GeO2 glass at pressures up to 8.6 GPa" 2010 Phys. Rev. B 81 014202 3. Wezka K, Salmon P S, Zeidler A, Whittaker D A J, Drewitt J W E, Klotz S, Fischer H E and Marrocchelli D, "Mechanisms of network collapse in GeO2 glass: High-pressure neutron diffraction with isotope substitution as arbitrator of competing models" 2012 J. Phys.: Condens. Matter 24 502101 4. Zeidler A, Wezka K, Whittaker D A J, Salmon P S, Baroni A, Klotz S, Fischer H E, Wilding M C, Bull C L, Tucker M G, Salanne M, Ferlat G and Micoulaut M, "Density-driven structural transformations in B2O3 glass" 2014 Phys. Rev. B 90 024206 5. Wezka K, Bouzid A, Pizzey K J, Salmon P S, Zeidler A, Klotz S, Fischer H E, Bull C L, Tucker M G, Boero M, Le Roux S, Tugène C and Massobrio C, "Density-driven defect-mediated network collapse of GeSe2 glass" 2014 Phys. Rev. B 90 054206 6. Zeidler A, Wezka K, Rowlands R F, Whittaker D A J, Salmon P S, Polidori A, Drewitt J W E, Klotz S, Fischer H E, Wilding M C, Bull C L, Tucker M G and Wilson M, "High-pressure transformation of SiO2 glass from a tetrahedral to an octahedral network: A joint approach using neutron diffraction and molecular dynamics." 2014 Phys. Rev. Lett. 113 135501
Start Year 2006
 
Description CNRS - Paris (Micoulaut) 
Organisation Pierre and Marie Curie University - Paris 6
Country France 
Sector Academic/University 
PI Contribution Experiment (Bath) versus simulation (Paris)
Collaborator Contribution Experiment (Bath) versus simulation (Paris)
Impact 1. Massobrio C, Celino M, Salmon P S, Martin R A, Micoulaut M and Pasquarello A, "Atomic structure of the two intermediate phase glasses GeSe4 and SiSe4" 2009 Phys. Rev. B 79 174201 2. Massobrio C, Micoulaut M and Salmon P S, "Impact of the exchange-correlation functional on the structure of glassy GeSe2" 2010 Solid State Sciences 12 199-203. 3. Le Roux S, Zeidler A, Salmon P S, Boero M, Micoulaut M and Massobrio C, "Structural properties of liquid Ge2Se3: a first principles study" 2011 Phys. Rev. B 84 134203 4. Zeidler A, Wezka K, Whittaker D A J, Salmon P S, Baroni A, Klotz S, Fischer H E, Wilding M C, Bull C L, Tucker M G, Salanne M, Ferlat G and Micoulaut M, "Density-driven structural transformations in B2O3 glass" 2014 Phys. Rev. B 90 024206
Start Year 2008
 
Description CNRS - Strasbourg 
Organisation National Center for Scientific Research (Centre National de la Recherche Scientifique CNRS)
Department The Institute of Physics and Chemistry of Materials of Strasbourg (IPCMS)
Country France 
Sector Academic/University 
PI Contribution Experiment (Bath) versus first principles molecular dynamics (Strasbourg)
Collaborator Contribution Experiment (Bath) versus first principles molecular dynamics (Strasbourg)
Impact 1. Matsubara M, Celino M, Salmon P S and Massobrio C, "Atomic scale modelling of materials: a prerequisite for any multi-scale approach to structural and dynamical properties" 2008 Solid State Phenomena 139 141-150. 2. Massobrio C, Celino M, Salmon P S, Martin R A, Micoulaut M and Pasquarello A, "Atomic structure of the two intermediate phase glasses GeSe4 and SiSe4" 2009 Phys. Rev. B 79 174201 3. Massobrio C, Micoulaut M and Salmon P S, "Impact of the exchange-correlation functional on the structure of glassy GeSe2" 2010 Solid State Sciences 12 199-203. 4. Le Roux S, Zeidler A, Salmon P S, Boero M, Micoulaut M and Massobrio C, "Structural properties of liquid Ge2Se3: a first principles study" 2011 Phys. Rev. B 84 134203 5. Wezka K, Bouzid A, Pizzey K J, Salmon P S, Zeidler A, Klotz S, Fischer H E, Bull C L, Tucker M G, Boero M, Le Roux S, Tugène C and Massobrio C, "Density-driven defect-mediated network collapse of GeSe2 glass" 2014 Phys. Rev. B 90 054206
 
Description ESRF 
Organisation European Synchrotron Radiation Facility
Country European Union (EU) 
Sector Academic/University 
PI Contribution Complementary experimental skills
Collaborator Contribution Complementary experimental skills
Impact 1. Skinner L B, Barnes A C, Salmon P S and Crichton W A, "Phase separation, crystallization and polyamorphism in the Y2O3-Al2O3 system" 2008 J. Phys.: Condens. Matter 20 205103 2. Zeidler A, Drewitt J W E, Salmon P S, Barnes A C, Crichton W A, Klotz S, Fischer H E, Benmore C J, Ramos S and Hannon A C, "Establishing the structure of GeS2 at high pressures and temperatures: a combined approach using x-ray and neutron diffraction" 2009 J. Phys.: Condens. Matter 21 474217 3. Barnes A C, Skinner L B, Salmon P S, Bytchkov A, Pozdnyakova I, Farmer T O and Fischer H E "The liquid-liquid phase transition in supercooled yttria-alumina" 2009 Phys. Rev. Lett. 103 225702 4. Drewitt J W E, Salmon P S, Barnes A C, Klotz S, Fischer H E and Crichton W A, "Structure of GeO2 glass at pressures up to 8.6 GPa" 2010 Phys. Rev. B 81 014202 5. Barnes A C, Skinner L B, Salmon P S, Bytchkov A, Pozdnyakova I, Farmer T O and Fischer H E, "Reply to the Comment by Greaves et al." 2011 Phys. Rev. Lett. 106 119602 6. Skinner L B, Barnes A C, Salmon P S, Fischer H E, Drewitt J W E and Honkimäki V, "Structure and triclustering in Ba-Al-O glass" 2012 Phys. Rev. B 85 064201 7. Skinner L B, Barnes A C, Salmon P S, Hennet L, Fischer H E, Benmore C J, Kohara S, Weber J K R, Bytchkov A, Wilding M C, Parise J B, Farmer T O, Pozdnyakova I, Tumber S K and Ohara K. "Joint diffraction and modeling approach to the structure of liquid alumina" 2013 Phys. Rev. B 87 024201
 
Description ILL 
Organisation Institut Laue–Langevin
Country France 
Sector Public 
PI Contribution Complementary experimental skills
Collaborator Contribution Complementary experimental skills
Impact 1. Barnes A C, Lague S B, Salmon P S and Fisher H E, "A determination of the structure of liquid Ag2Se using neutron diffraction and isotopic substitution" 1997 J. Phys.: Condens. Matter 9 6159-6173. 2. van der Aart S A, Verkerk P, Barnes A C, Salmon P S, Winter R, Fischer H, de Graaf L A and van der Lugt W, "Structure in liquid KTl investigated by means of neutron diffraction using 205Tl isotope substitution" 1997 Physica B 241-243 961-963. 3. Salmon P S, Xin S and Fischer H E, "Structure of the Glassy Fast-ion Conductor AgPS3 by Neutron Diffraction" 1998 Phys. Rev. B 58 6115-6123. 4. Petri I, Salmon P S and Fischer H E, "Structure of molten GeSe by neutron diffraction: the Ge coordination environment" 1999 J. Non-Cryst. Sol. 250-252 405-409. 5. Petri I, Salmon P S and Fischer H E, "Structure of the liquid semiconductor GeSe" 1999 J. Phys.: Condens. Matter 11 7051-7060. 6. Petri I, Salmon P S and Fischer H E, "Defects in a disordered world: the structure of the binary network glass GeSe2" 2000 Phys. Rev. Lett. 84 2413-2416. 7. Pasquarello A, Petri I, Salmon P S, Parisel O, Car R, Tóth É, Powell D H, Fischer H E, Helm L and Merbach A E, "First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination" 2001 Science 291 856-859. 8. Martin R A, Salmon P S, Barnes A C and Cuello G J, "Structure of molten TbCl3 measured by using neutron diffraction" 2002 J. Phys.: Condens. Matter 14 L703-L707. 9. Martin R A, Salmon P S, Barnes A C and Cuello G J, "Structure of molten TbCl3 measured by using neutron diffraction" 2002 J. Phys.: Condens. Matter 14 L703-L707. 10. Martin R A, Salmon P S, Fischer H E and Cuello G J, "Identification of the relative distribution of rare-earth ions in phosphate glasses" 2003 Phys. Rev. Lett. 90 185501-1,4. 11. Martin R A, Salmon P S, Benmore C J, Fischer H E and Cuello G J, "Structure of lanthanum and cerium phosphate glasses by the method of isomorphic substitution in neutron diffraction" 2003 Phys. Rev. B 68 054203-1,11. 12. Martin R A, Salmon P S, Fischer H E and Cuello G J, "Structure of dysprosium and holmium phosphate glasses by the method of isomorphic substitution in neutron diffraction" 2003 J. Phys.: Condens. Matter 15 8235-8252. 13. Salmon P S, Petri I, de Jong P H K, Verkerk P, Fischer H E and Howells W S, "Structure of liquid lithium" 2004 J. Phys.: Condens. Matter 16 195-222. 14. Martin R A, Salmon P S, Fischer H E and Cuello G J, "Structure of rare-earth phosphate glasses by neutron diffraction" 2004 J. Non-Cryst. Solids 345-346 208-212. 15. Salmon P S, Martin R A, Mason P E and Cuello G J, "Topological versus chemical ordering in network glasses at intermediate and extended length scales" 2005 Nature 435 75-78. 16. Fischer H E, Barnes, A C and Salmon P S, "Neutron and x-ray diffraction studies of liquids and glasses" 2006 Reports on Progress in Physics 69 233-299. 17. Salmon P S, Barnes A C, Martin R A and Cuello G J, "Glass fragility and atomic ordering on the intermediate and extended range" 2006 Phys. Rev. Lett. 96 235502-1,4. 18. Salmon P S, Barnes A C, Martin R A and Cuello G J, "Structure of glassy GeO2" 2007 J. Phys.: Condens. Matter 19 415110 19. Zeidler A, Drewitt J W E, Salmon P S, Barnes A C, Crichton W A, Klotz S, Fischer H E, Benmore C J, Ramos S and Hannon A C, "Establishing the structure of GeS2 at high pressures and temperatures: a combined approach using x-ray and neutron diffraction" 2009 J. Phys.: Condens. Matter 21 474217 20. Barnes A C, Skinner L B, Salmon P S, Bytchkov A, Pozdnyakova I, Farmer T O and Fischer H E "The liquid-liquid phase transition in supercooled yttria-alumina" 2009 Phys. Rev. Lett. 103 225702 21. Drewitt J W E, Salmon P S, Barnes A C, Klotz S, Fischer H E and Crichton W A, "Structure of GeO2 glass at pressures up to 8.6 GPa" 2010 Phys. Rev. B 81 014202 22. Zeidler A, Salmon P S, Martin R A, Usuki T, Mason P E, Cuello G J, Kohara S and Fischer H E "Structure of liquid and glassy ZnCl2" 2010 Phys. Rev. B 82 104208 23. Chirawatkul P, Zeidler A, Salmon P S, Takeda S, Kawakita Y, Usuki T and Fischer H E, "Structure of eutectic liquids in the Au-Si, Au-Ge and Ag-Ge binary systems by neutron diffraction" 2011 Phys. Rev. B 83 014203 24. Barnes A C, Skinner L B, Salmon P S, Bytchkov A, Pozdnyakova I, Farmer T O and Fischer H E, "Reply to the Comment by Greaves et al." 2011 Phys. Rev. Lett. 106 119602 25. Wezka K, Zeidler A, Salmon P S, Kidkhunthod P, Barnes A C and Fischer H E, "Structure of praseodymium and neodymium gallate glasses" 2011 J. Non-Cryst. Solids 357 2511-2515. 26. Zeidler A, Salmon P S, Fischer H E, Neuefeind J C, Simonson J M, Lemmel H, Rauch H and Markland T E, "Oxygen as a site specific probe of the structure of water and oxide materials" 2011 Phys. Rev. Lett. 107 145501 27. Skinner L B, Barnes A C, Salmon P S, Fischer H E, Drewitt J W E and Honkimäki V, "Structure and triclustering in Ba-Al-O glass" 2012 Phys. Rev. B 85 064201 28. Zeidler A, Salmon P S, Fischer H E, Neuefeind J C, Simonson J M, Lemmel H, Rauch H and Markland T E, "Reply to the Comment by Soper and Benmore" 2012 Phys. Rev. Lett. 108 259604 29. Zeidler A, Salmon P S, Fischer H E, Markland T E, Neuefeind J C and Simonson J M, "Isotope effects in water as investigated by using neutron diffraction and path integral molecular dynamics" 2012 J. Phys.: Condens. Matter 24 284126 30. Wezka K, Salmon P S, Zeidler A, Whittaker D A J, Drewitt J W E, Klotz S, Fischer H E and Marrocchelli D, "Mechanisms of network collapse in GeO2 glass: High-pressure neutron diffraction with isotope substitution as arbitrator of competing models" 2012 J. Phys.: Condens. Matter 24 502101 31. Fischer H E, Simonson J M, Neuefeind J, Lemmel H, Rauch H, Zeidler A and Salmon P S, "The bound coherent neutron scattering lengths of the oxygen isotopes" 2012 J. Phys.: Condens. Matter 24, 505105 32. Drewitt J W E, Hennet L, Zeidler A, Jahn S, Salmon P S, Neuville D R and Fischer H E, "Structural transformations on vitrification in the fragile-glass forming system CaAl2O4" 2012 Phys. Rev. Lett. 109 235501 33. Skinner L B, Barnes A C, Salmon P S, Hennet L, Fischer H E, Benmore C J, Kohara S, Weber J K R, Bytchkov A, Wilding M C, Parise J B, Farmer T O, Pozdnyakova I, Tumber S K and Ohara K. "Joint diffraction and modeling approach to the structure of liquid alumina" 2013 Phys. Rev. B 87 024201 34. Zeidler A, Wezka K, Whittaker D A J, Salmon P S, Baroni A, Klotz S, Fischer H E, Wilding M C, Bull C L, Tucker M G, Salanne M, Ferlat G and Micoulaut M, "Density-driven structural transformations in B2O3 glass" 2014 Phys. Rev. B 90 024206 35. Wezka K, Bouzid A, Pizzey K J, Salmon P S, Zeidler A, Klotz S, Fischer H E, Bull C L, Tucker M G, Boero M, Le Roux S, Tugène C and Massobrio C, "Density-driven defect-mediated network collapse of GeSe2 glass" 2014 Phys. Rev. B 90 054206 36. Zeidler A, Wezka K, Rowlands R F, Whittaker D A J, Salmon P S, Polidori A, Drewitt J W E, Klotz S, Fischer H E, Wilding M C, Bull C L, Tucker M G and Wilson M, "High-pressure transformation of SiO2 glass from a tetrahedral to an octahedral network: A joint approach using neutron diffraction and molecular dynamics." 2014 Phys. Rev. Lett. 113 135501 37. Zeidler A, Chirawatkul P, Salmon P S, Usuki T, Kohara S, Fischer H E and Howells W S, "Structure of the network glass-former ZnCl2: From the boiling point to the glass" 2014 J. Non-Cryst. Solids (in press).
 
Description ISIS 
Organisation Science and Technologies Facilities Council (STFC)
Department ISIS Neutron and Muon Source
Country United Kingdom 
Sector Public 
PI Contribution Complemenary experimental skills
Collaborator Contribution Complemenary experimental skills
Impact 1. Salmon P S, Howells W S and Mills R, "The dynamics of water molecules in ionic solution: II. Quasi-elastic neutron scattering and tracer diffusion studies of the proton and ion dynamics in concentrated Ni2+, Cu2+ and Nd3+ aqueous solutions" 1987 J. Phys. C: Solid State Phys. 20 5727-5747 2. Petri I, Salmon P S and Howells W S, "Change in topology of the glass forming liquid GeSe2 with increasing temperature" 1999 J. Phys.: Condens. Matter 11 10219-10227. 3. Salmon P S, Petri I, de Jong P H K, Verkerk P, Fischer H E and Howells W S, "Structure of liquid lithium" 2004 J. Phys.: Condens. Matter 16 195-222. 4. Martin R A, Salmon P S, Carroll D L, Smith M E and Hannon A C, "Structure and thermal properties of yttrium alumino-phosphate glasses" 2008 J. Phys.: Condens. Matter 20 115204 5. Zeidler A, Drewitt J W E, Salmon P S, Barnes A C, Crichton W A, Klotz S, Fischer H E, Benmore C J, Ramos S and Hannon A C, "Establishing the structure of GeS2 at high pressures and temperatures: a combined approach using x-ray and neutron diffraction" 2009 J. Phys.: Condens. Matter 21 474217 6. Salmon P S, Drewitt J W E, Whittaker D A J, Zeidler A, Wezka K, Bull C L, Tucker M G, Wilding M C, Guthrie M and Marrocchelli D, "Density-driven structural transformations in network forming glasses: A high-pressure neutron diffraction study of GeO2 glass up to 17.5 GPa" 2012 J. Phys.: Condens. Matter 24 415102 7. Zeidler A, Wezka K, Whittaker D A J, Salmon P S, Baroni A, Klotz S, Fischer H E, Wilding M C, Bull C L, Tucker M G, Salanne M, Ferlat G and Micoulaut M, "Density-driven structural transformations in B2O3 glass" 2014 Phys. Rev. B 90 024206 8. Wezka K, Bouzid A, Pizzey K J, Salmon P S, Zeidler A, Klotz S, Fischer H E, Bull C L, Tucker M G, Boero M, Le Roux S, Tugène C and Massobrio C, "Density-driven defect-mediated network collapse of GeSe2 glass" 2014 Phys. Rev. B 90 054206 9. Zeidler A, Wezka K, Rowlands R F, Whittaker D A J, Salmon P S, Polidori A, Drewitt J W E, Klotz S, Fischer H E, Wilding M C, Bull C L, Tucker M G and Wilson M, "High-pressure transformation of SiO2 glass from a tetrahedral to an octahedral network: A joint approach using neutron diffraction and molecular dynamics." 2014 Phys. Rev. Lett. 113 135501 10. Zeidler A, Chirawatkul P, Salmon P S, Usuki T, Kohara S, Fischer H E and Howells W S, "Structure of the network glass-former ZnCl2: From the boiling point to the glass" 2014 J. Non-Cryst. Solids (in press).
Start Year 2006
 
Description Institut Charles Gerhardt, UMR 5253 CNRS, CC 1503, Université de Montpellier 
Organisation University of Montpellier
Country France 
Sector Academic/University 
PI Contribution Collaboration of mixed phase Ag-Ge-Se glasses. Neutron diffraction and glass preparation expertise
Collaborator Contribution Glass characterisation expertise
Impact Paper in Z. Phys. Chem. (in press, 2016)
Start Year 2010
 
Description Kyushu University 
Organisation Kyushu University
Country Japan 
Sector Academic/University 
PI Contribution Complementary experimental expertise
Collaborator Contribution Complementary experimental expertise
Impact 1. Drewitt J W E, Salmon P S, Takeda S and Kawakita Y, "The structure of CuCl, CuI and their mixtures as investigated by using neutron diffraction" 2009 J. Phys.: Condens. Matter 21 075104 2. Chirawatkul P, Zeidler A, Salmon P S, Takeda S, Kawakita Y, Usuki T and Fischer H E, "Structure of eutectic liquids in the Au-Si, Au-Ge and Ag-Ge binary systems by neutron diffraction" 2011 Phys. Rev. B 83 014203
 
Description SPrinG-8 
Organisation RIKEN
Department RIKEN SPring-8 Center
Country Japan 
Sector Charity/Non Profit 
PI Contribution Complementary experimental expertise
Collaborator Contribution Complementary experimental expertise
Impact 1. Zeidler A, Salmon P S, Martin R A, Usuki T, Mason P E, Cuello G J, Kohara S and Fischer H E "Structure of liquid and glassy ZnCl2" 2010 Phys. Rev. B 82 104208 2. Skinner L B, Barnes A C, Salmon P S, Hennet L, Fischer H E, Benmore C J, Kohara S, Weber J K R, Bytchkov A, Wilding M C, Parise J B, Farmer T O, Pozdnyakova I, Tumber S K and Ohara K. "Joint diffraction and modeling approach to the structure of liquid alumina" 2013 Phys. Rev. B 87 024201 3. Zeidler A, Chirawatkul P, Salmon P S, Usuki T, Kohara S, Fischer H E and Howells W S, "Structure of the network glass-former ZnCl2: From the boiling point to the glass" 2014 J. Non-Cryst. Solids (in press).
Start Year 2008
 
Description University of Bristol 
Organisation University of Bristol
Country United Kingdom 
Sector Academic/University 
PI Contribution Complementary experimental and computational skills
Collaborator Contribution Complementary experimental and computational skills
Impact 1. Hutchinson H J, Nye J F and Salmon P S, "The classification of isotropic points in stress fields" 1983 J. Struct. Mech. 11 371-381. 2. Salmon P S, "The dynamics of water molecules in ionic solution: I. The application of quasi-elastic neutron scattering to the study of translational diffusive proton motion" 1987 J. Phys. C: Solid State Phys. 20 1573-1587. 3. Salmon P S, Howells W S and Mills R, "The dynamics of water molecules in ionic solution: II. Quasi-elastic neutron scattering and tracer diffusion studies of the proton and ion dynamics in concentrated Ni2+, Cu2+ and Nd3+ aqueous solutions" 1987 J. Phys. C: Solid State Phys. 20 5727-5747. 4. Enderby J E, Cummings S, Herdman G J, Neilson G W, Salmon P S and Skipper N, "Diffraction and the study of aqua ions" 1987 J. Phys. Chem. 91 5851-5858 5. Salmon P S, Neilson G W and Enderby J E, "The structure of Cu2+ aqueous solutions" 1988 J. Phys. C: Solid State Phys. 21 1335-1349. 6. Powell D H, Barnes A C, Enderby J E, Neilson G W and Salmon P S, "The hydration structure around chloride ions in aqueous solution" 1988 Faraday Discuss. Chem. Soc. 85 137-146. 7. Salmon P S, Herdman G J, Lindgren J, Read M C and Sandström M, "An incoherent quasi-elastic neutron scattering study on the dynamics of aqueous Cr3+ perchlorate solutions" 1989 J. Phys: Condens. Matter 1 3459-3468. 8. Salmon P S and Neilson G W, "The coordination of Cu(II) in a concentrated copper nitrate solution" 1989 J. Phys: Condens. Matter 1 5291-5295. 9. Salmon P S and Neilson G W, "The coordination of Cu(II) in a concentrated copper nitrate solution" 1989 J. Phys: Condens. Matter 1 5291-5295. 10. Herdman G J and Salmon P S, "Dynamics of water- protons in concentrated Ga3+, Al3+, Fe3+ and Dy3+ Aqueous Solutions: A study using incoherent quasi-elastic neutron scattering" 1991 J. Am. Chem. Soc. 113 2930-2939. 11. Barnes A C, Lague S B, Salmon P S and Fisher H E, "A determination of the structure of liquid Ag2Se using neutron diffraction and isotopic substitution" 1997 J. Phys.: Condens. Matter 9 6159-6173. 12. van der Aart S A, Verkerk P, Barnes A C, Salmon P S, Winter R, Fischer H, de Graaf L A and van der Lugt W, "Structure in liquid KTl investigated by means of neutron diffraction using 205Tl isotope substitution" 1997 Physica B 241-243 961-963. 13. Martin R A, Salmon P S, Barnes A C and Cuello G J, "Structure of molten TbCl3 measured by using neutron diffraction" 2002 J. Phys.: Condens. Matter 14 L703-L707 14. Fischer H E, Salmon P S and Barnes A C, "La diffraction des neutrons et des rayons-x pour l'etude structurale des liquids et des verres" 2003 J. Phys. IV France 103 359-390. 15. Barnes A C, Fischer H E and Salmon P S, "La structure des systèmes désordonnés et sa mesure par diffraction" 2003 J. Phys. IV France 111 59-96. 16. Salmon P S, Martin R A, Mason P E and Cuello G J, "Topological versus chemical ordering in network glasses at intermediate and extended length scales" 2005 Nature 435 75-78. 17. Fischer H E, Barnes, A C and Salmon P S, "Neutron and x-ray diffraction studies of liquids and glasses" 2006 Reports on Progress in Physics 69 233-299. 18. Salmon P S, Barnes A C, Martin R A and Cuello G J, "Structure of glassy GeO2" 2007 J. Phys.: Condens. Matter 19 415110 19. Skinner L B, Barnes A C, Salmon P S and Crichton W A, "Phase separation, crystallization and polyamorphism in the Y2O3-Al2O3 system" 2008 J. Phys.: Condens. Matter 20 205103 20. Zeidler A, Drewitt J W E, Salmon P S, Barnes A C, Crichton W A, Klotz S, Fischer H E, Benmore C J, Ramos S and Hannon A C, "Establishing the structure of GeS2 at high pressures and temperatures: a combined approach using x-ray and neutron diffraction" 2009 J. Phys.: Condens. Matter 21 474217 21. Barnes A C, Skinner L B, Salmon P S, Bytchkov A, Pozdnyakova I, Farmer T O and Fischer H E "The liquid-liquid phase transition in supercooled yttria-alumina" 2009 Phys. Rev. Lett. 103 225702 22. Drewitt J W E, Salmon P S, Barnes A C, Klotz S, Fischer H E and Crichton W A, "Structure of GeO2 glass at pressures up to 8.6 GPa" 2010 Phys. Rev. B 81 014202 23. Barnes A C, Skinner L B, Salmon P S, Bytchkov A, Pozdnyakova I, Farmer T O and Fischer H E, "Reply to the Comment by Greaves et al." 2011 Phys. Rev. Lett. 106 119602 24. Wezka K, Zeidler A, Salmon P S, Kidkhunthod P, Barnes A C and Fischer H E, "Structure of praseodymium and neodymium gallate glasses" 2011 J. Non-Cryst. Solids 357 2511-2515. 25. Skinner L B, Barnes A C, Salmon P S, Fischer H E, Drewitt J W E and Honkimäki V, "Structure and triclustering in Ba-Al-O glass" 2012 Phys. Rev. B 85 064201 26. Skinner L B, Barnes A C, Salmon P S, Hennet L, Fischer H E, Benmore C J, Kohara S, Weber J K R, Bytchkov A, Wilding M C, Parise J B, Farmer T O, Pozdnyakova I, Tumber S K and Ohara K. "Joint diffraction and modeling approach to the structure of liquid alumina" 2013 Phys. Rev. B 87 024201
Start Year 2006
 
Description University of Oxford - Wilson 
Organisation University of Oxford
Country United Kingdom 
Sector Academic/University 
PI Contribution Experiment (Bath) versus computer simulation (Oxford)
Collaborator Contribution Experiment (Bath) versus computer simulation (Oxford)
Impact 1. Hutchinson F, Rowley A J, Walters M K, Wilson M, Madden P A, Wasse J C and Salmon P S, "Structure of molten MCl3 systems from a polarizable ion simulation model" 1999 J. Chem. Phys. 111 2028 - 2037. 2. Wilson M and Salmon P S, "Network Topology and the Fragility of Tetrahedral Glass-Forming Liquids" 2009 Phys. Rev. Lett. 103 157801 3. Zeidler A, Wezka K, Rowlands R F, Whittaker D A J, Salmon P S, Polidori A, Drewitt J W E, Klotz S, Fischer H E, Wilding M C, Bull C L, Tucker M G and Wilson M, "High-pressure transformation of SiO2 glass from a tetrahedral to an octahedral network: A joint approach using neutron diffraction and molecular dynamics." 2014 Phys. Rev. Lett. 113 135501
Start Year 2006
 
Description University of Warwick 
Organisation University of Warwick
Country United Kingdom 
Sector Academic/University 
PI Contribution Joint work on the structure of materials using diffraction (Bath) and NMR (Warwick)
Collaborator Contribution Personnel and equipment
Impact Martin R A, Salmon P S, Carroll D L, Smith M E and Hannon A C, "Structure and thermal properties of yttrium alumino-phosphate glasses" 2008 J. Phys.: Condens. Matter 20 115204
Start Year 2006
 
Description University of Yamagata 
Organisation University of Yamagata
Country Japan 
Sector Academic/University 
PI Contribution Complementary experimental skills. Professor Usuki spent a 1 year long sabbatical in Bath.
Collaborator Contribution Complementary experimental skills. Professor Usuki spent a 1 year long sabbatical in Bath.
Impact 1. Zeidler A, Salmon P S, Martin R A, Usuki T, Mason P E and Cuello G J, "Structure of liquid and glassy ZnCl2" 2010 Phys. Rev. B 82 104208 2. Chirawatkul P, Zeidler A, Salmon P S, Takeda S, Kawakita Y, Usuki T and Fischer H E, "Structure of eutectic liquids in the Au-Si, Au-Ge and Ag-Ge binary systems by neutron diffraction" 2011 Phys. Rev. B 83 014203 3. Zeidler A, Chirawatkul P, Salmon P S, Usuki T, Kohara S, Fischer H E and Howells W S, "Structure of the network glass-former ZnCl2: From the boiling point to the glass" 2014 J. Non-Cryst. Solids (in press).
 
Description Vienna University of Technology 
Organisation Vienna University of Technology
Country Austria 
Sector Academic/University 
PI Contribution Complemenarty experimental skills
Collaborator Contribution Complemenarty experimental skills
Impact 1. Zeidler A, Salmon P S, Fischer H E, Neuefeind J C, Simonson J M, Lemmel H, Rauch H and Markland T E, "Oxygen as a site specific probe of the structure of water and oxide materials" 2011 Phys. Rev. Lett. 107 145501 2. Zeidler A, Salmon P S, Fischer H E, Neuefeind J C, Simonson J M, Lemmel H, Rauch H and Markland T E, "Reply to the Comment by Soper and Benmore" 2012 Phys. Rev. Lett. 108 259604 3. Fischer H E, Simonson J M, Neuefeind J, Lemmel H, Rauch H, Zeidler A and Salmon P S, "The bound coherent neutron scattering lengths of the oxygen isotopes" 2012 J. Phys.: Condens. Matter 24, 505105
Start Year 2007
 
Description ESRF Experiments Division Meeting, Grenoble, France (2011) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact Talk led to lively discussions

Future collaborative work
Year(s) Of Engagement Activity 2011
 
Description Excitations User Group Meeting, Cosener's House, UK (2008) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact Talk led to questions and discussions

Further experiments were made using ISIS instrumentation
Year(s) Of Engagement Activity 2008
 
Description ILL Instrument Review, Grenoble, France (2011) 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? Yes
Geographic Reach International
Primary Audience Policymakers/politicians
Results and Impact Decisions were made about the prioritization of instrumentation going into the future

Instruments were either supported or mothballed
Year(s) Of Engagement Activity 2011
 
Description ISIS User Committee, RAL, UK (2010 - 2016) 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? Yes
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Feedback to ISIS management from its User Goups

Facilities improved for ISIS users
Year(s) Of Engagement Activity 2010,2011,2012,2013,2014
 
Description Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR), Köln, Germany (2008) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact Talk led to lively discussion

Insight into levitation methods
Year(s) Of Engagement Activity 2008
 
Description Joint Physicochimie des Matériaux Désordonnés et Poreux (PMDP)/ L'Institut de Chimie Moléculaire et des Matériaux (ICGM) seminar, Université de Montpellier II, France (2010) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact Talk sparked questions and discussion aferwards

Future collaborative work
Year(s) Of Engagement Activity 2010
 
Description Organisation of the Liquids and Complex Fluids Winter School "Solutions in the Snow" (2006 - 2012) 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? Yes
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact Postgraduate students were given a broader education

Postgraduate students were better informed and better networked
Year(s) Of Engagement Activity 2006,2007,2008,2009,2010
 
Description Seminar, Institute of Industrial Science, The University of Tokyo, Japan (2010) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact Talk led to extensive discussions

Future collaborative work
Year(s) Of Engagement Activity 2010
 
Description UK Synchrotron Radiation User Meeting - satellite session on "Materials at High Pressures and High Temperatures", Daresbury Laboratory, UK (2008) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact Talk led to discussions

Collaborations strengthened
Year(s) Of Engagement Activity 2008