Citation
Dd. Johnson et al., Temperature-induced configurational excitations for predicting thermodynamic and mechanical properties of alloys, PHYS REV B, 62(18), 2000, pp. R11917-R11920
Citations number
29
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829
→ ACNP
Volume
62
Issue
18
Year of publication
2000
Pages
R11917 - R11920
Database
ISI
SICI code
0163-1829(20001101)62:18<R11917:TCEFPT>2.0.ZU;2-W
Abstract
We show that a structural energy difference, DeltaE, must include explicit
symmetry-breaking changes of the electronic structure due to temperature-in
duced configurational excitations, and why DeltaE at T=0 K is not necessari
ly relevant to thermodynamic and mechanical modeling. In Ni3V, we calculate
a tenfold decrease of DeltaE between D0(22) and L1(2) structures from T=0
K to states of order relevant to experiment. DeltaE calculated directly fro
m states with short-range order (8 meV) or with low partial order (7-12 meV
) agree with high-T experiment (10 meV).