FIRST-PRINCIPLES CALCULATIONS OF THE THERMAL-EXPANSION OF METALS

Authors
QUONG AA LIU AY
Citation
Aa. Quong et Ay. Liu, FIRST-PRINCIPLES CALCULATIONS OF THE THERMAL-EXPANSION OF METALS, Physical review. B, Condensed matter, 56(13), 1997, pp. 7767-7770
Citations number
28
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
56
Issue
13
Year of publication
1997
Pages
7767 - 7770
Database
ISI
SICI code
0163-1829(1997)56:13<7767:FCOTTO>2.0.ZU;2-L
Abstract
We present first-principles calculations of the thermal expansion of s everal simple metals (Al, Li, and Na) within the quasiharmonic approxi mation. Linear-response theory is used to determine the volume-depende nt phonon frequencies within the density-functional framework. Our res ults indicate that the treatment of anharmonic effects at the quasihar monic level provides a remarkably good description of the structural a nd elastic properties of these materials up to their melting points.