Zhongsheng Wei
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Research Subjects
Research Interests
Zhongsheng Wei has a total of 19 co-authors. Here are the top co-authors by number of shared publications:
- Anthony Edward Phillips
Queen Mary University of London
5 shared publications - Martin Travis Dove
School of Mechanical Engineering Guizhou University of Engineering Science Bijie Guizhou China
5 shared publications - David A. Keen
ISIS Facility, Rutherford Appleton Laboratory, Harwell Campus, Didcot, Oxfordshire OX11 0QX, UK
2 shared publications - Christopher J. Ridley
Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA
1 shared publication - Colin R. Pulham
EaStCHEM School of Chemistry and Centre for Science at Extreme Conditions, The University of Edinburgh, King's Buildings, David Brewster Road, Edinburgh EH9 3FJ, UK
1 shared publication - Craig L. Bull
ISIS Neutron and Muon Facility
1 shared publication
Latest Publications
- Open Access
- 18 December 2025
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 65 (1) , 631-637
Formation of Molybdenum Deuteride at High Pressure: A Neutron Diffraction Study
The locations and occupancies of deuterium atoms in molybdenum deuteride were studied using time-of-flight neutron powder diffraction under pressures up to ∼6.2 GPa. We confirmed the P63/mmc space group and determined the overstoichiometric deuterium content to give a composition of MoD1.15, showing that our data are sensitive to deuterium positions and occupancies. In MoD1.15, the majority of the interstitial deuterium atoms occupy the octahedral sites, and the remainder occupy the tetrahedral sites and exhibit relatively short interatomic distances of 1.49 and 1.90 Å to molybdenum atoms.
- 18 December 2025
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 65 (1) , 631-637
Open AccessFormation of Molybdenum Deuteride at High Pressure: A Neutron Diffraction Study
The locations and occupancies of deuterium atoms in molybdenum deuteride were studied using time-of-flight neutron powder diffraction under pressures up to ∼6.2 GPa. We confirmed the P63/mmc space group and determined the overstoichiometric deuterium content to give a composition of MoD1.15, showing that our data are sensitive to deuterium positions and occupancies. In MoD1.15, the majority of the interstitial deuterium atoms occupy the octahedral sites, and the remainder occupy the tetrahedral sites and exhibit relatively short interatomic distances of 1.49 and 1.90 Å to molybdenum atoms.
- Open Access
- 14 February 2024
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 26 (9) , 7664-7673
Electronic origin of negative thermal expansion in samarium hexaboride revealed by X-ray diffraction and total scattering
Using X-ray diffraction and measurements of the pair distribution function we show that negative thermal expansion in SmB 6 arises from charge transfer rather than the traditional tension effect.
- 14 February 2024
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 26 (9) , 7664-7673
Open AccessElectronic origin of negative thermal expansion in samarium hexaboride revealed by X-ray diffraction and total scattering
Using X-ray diffraction and measurements of the pair distribution function we show that negative thermal expansion in SmB 6 arises from charge transfer rather than the traditional tension effect.
- Open Access
- 1 April 2023
- Published by AIP Publishing in APL Materials
- Vol. 11 (4)
Which phonons contribute most to negative thermal expansion in ScF3?
Using calculations of the phonon distribution in ScF3 across the whole of reciprocal space, we show that the important phonons for the negative thermal expansion in this material are those associated with the rigid unit modes (RUMs) and associated quasi-RUMs. We discuss the role of the bond-bending flexibility within the ScF6 octahedra, and how this enables other phonons to make an additional but ultimately much weaker contribution to negative thermal expansion. These results inform recent discussions on the role of correlated atomic motions in giving rise to negative thermal expansion in ScF3.
- 1 April 2023
- Published by AIP Publishing in APL Materials
- Vol. 11 (4)
Open AccessWhich phonons contribute most to negative thermal expansion in ScF3?
Using calculations of the phonon distribution in ScF3 across the whole of reciprocal space, we show that the important phonons for the negative thermal expansion in this material are those associated with the rigid unit modes (RUMs) and associated quasi-RUMs. We discuss the role of the bond-bending flexibility within the ScF6 octahedra, and how this enables other phonons to make an additional but ultimately much weaker contribution to negative thermal expansion. These results inform recent discussions on the role of correlated atomic motions in giving rise to negative thermal expansion in ScF3.
- 29 November 2021
- Published by American Physical Society (APS) in Physical Review B
- Vol. 104 (17) , 174310
Phonons and low thermal expansion in sodalite zinc borateWe examine isotropic near-zero thermal expansion in the cubic materials using density functional theory calculations of the lattice dynamics within the Grüneisen approximation. The calculated thermal expansion is in excellent agreement with experiment. The near-zero thermal expansion is shown to arise from a balance between two specific groups of vibrations that favor positive and negative thermal expansion, respectively. This gives a clear general indicator of how crystal structures can be engineered to give near-zero thermal expansion.- 29 November 2021
- Published by American Physical Society (APS) in Physical Review B
- Vol. 104 (17) , 174310
Phonons and low thermal expansion in sodalite zinc borateWe examine isotropic near-zero thermal expansion in the cubic materials using density functional theory calculations of the lattice dynamics within the Grüneisen approximation. The calculated thermal expansion is in excellent agreement with experiment. The near-zero thermal expansion is shown to arise from a balance between two specific groups of vibrations that favor positive and negative thermal expansion, respectively. This gives a clear general indicator of how crystal structures can be engineered to give near-zero thermal expansion.- Open Access
- 16 September 2020
- Published by American Physical Society (APS) in Physical Review B
- Vol. 102 (9) , 094105
Quantitative understanding of negative thermal expansion in scandium trifluoride from neutron total scattering measurements
Negative thermal expansion (NTE)—the phenomenon where some materials shrink rather than expand when heated—is both intriguing and useful but remains poorly understood. Current understanding hinges on the role of specific vibrational modes, but in fact thermal expansion is a weighted sum of contributions from every possible mode. Here we overcome this difficulty by deriving a real-space model of atomic motion in the prototypical NTE material scandium trifluoride, , from total neutron scattering data. We show that NTE in this material depends not only on rigid unit modes—the vibrations in which the scandium coordination octahedra remain undistorted—but also on modes that distort these octahedra. Furthermore, in contrast with previous predictions, we show that the quasiharmonic approximation coupled with renormalization through anharmonic interactions describes this behavior well. Our results point the way towards a new understanding of how NTE is manifested in real materials.- 16 September 2020
- Published by American Physical Society (APS) in Physical Review B
- Vol. 102 (9) , 094105
Open AccessQuantitative understanding of negative thermal expansion in scandium trifluoride from neutron total scattering measurements
Negative thermal expansion (NTE)—the phenomenon where some materials shrink rather than expand when heated—is both intriguing and useful but remains poorly understood. Current understanding hinges on the role of specific vibrational modes, but in fact thermal expansion is a weighted sum of contributions from every possible mode. Here we overcome this difficulty by deriving a real-space model of atomic motion in the prototypical NTE material scandium trifluoride, , from total neutron scattering data. We show that NTE in this material depends not only on rigid unit modes—the vibrations in which the scandium coordination octahedra remain undistorted—but also on modes that distort these octahedra. Furthermore, in contrast with previous predictions, we show that the quasiharmonic approximation coupled with renormalization through anharmonic interactions describes this behavior well. Our results point the way towards a new understanding of how NTE is manifested in real materials. - Open Access
- 25 June 2020
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 124 (25) , 255502
Colossal Pressure-Induced Softening in Scandium Fluoride
The counterintuitive phenomenon of pressure-induced softening in materials is likely to be caused by the same dynamical behavior that produces negative thermal expansion. Through a combination of molecular dynamics simulation on an idealized model and neutron diffraction at variable temperature and pressure, we show the existence of extraordinary and unprecedented pressure-induced softening in the negative thermal expansion material scandium fluoride . The pressure derivative of the bulk modulus , , reaches values as low as at 50 K, and is constant at between 150 and 250 K.- 25 June 2020
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 124 (25) , 255502
Open AccessColossal Pressure-Induced Softening in Scandium Fluoride
The counterintuitive phenomenon of pressure-induced softening in materials is likely to be caused by the same dynamical behavior that produces negative thermal expansion. Through a combination of molecular dynamics simulation on an idealized model and neutron diffraction at variable temperature and pressure, we show the existence of extraordinary and unprecedented pressure-induced softening in the negative thermal expansion material scandium fluoride . The pressure derivative of the bulk modulus , , reaches values as low as at 50 K, and is constant at between 150 and 250 K.