期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 22, 期 22, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/22/22/225404
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资金
- Office of Naval Research (ONR) [N0014-07-1-0638]
- National Science Foundation (NSF) [DMR-0510180]
- ARSC Allocated Distributed Center of the Department of Defense [W911QX-07-P-0291]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
A first-principles approach to calculating the elastic stiffness coefficients at finite temperatures was proposed. It is based on the assumption that the temperature dependence of elastic stiffness coefficients mainly results from volume change as a function of temperature; it combines the first-principles calculations of elastic constants at 0 K and the first-principles phonon theory of thermal expansion. Its applications to elastic constants of Al, Cu, Ni, Mo, Ta, NiAl, and Ni3Al from 0 K up to their respective melting points show excellent agreement between the predicted values and existing experimental measurements.
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