Journal
PHYSICAL REVIEW B
Volume 88, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.104306
Keywords
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Funding
- Cambridge International Scholarship Scheme (CISS) of the Cambridge Overseas Trust
- Fitzwilliam College of Cambridge University
- NERC and CrystalMaker Software Ltd.
- EPSRC [EP/F067496]
- Office of Science and Technology through EPSRC's High End Computing program
- Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish
- EPSRC [EP/F067496/1] Funding Source: UKRI
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Pressure and temperature dependence of the negative thermal expansion in Zn(CN)(2) is fully investigated using molecular dynamics simulations with a built potential model. The advantage of this study is that it allows us to reproduce the exotic behaviors of the material, including the negative thermal expansion (NTE), the reduction of NTE with elevated temperature, the pressure enhancement of NTE, and the pressure-induced softening. Results of the study provide us detailed data to link the properties in the energy space and the real space, giving us insights to understand the properties and the connections between them.
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