Temperature-induced configurational excitations for predicting thermodynamic and mechanical properties of alloys
UNSPECIFIED. (2000) Temperature-induced configurational excitations for predicting thermodynamic and mechanical properties of alloys. PHYSICAL REVIEW B, 62 (18). pp. 11917-11920. ISSN 0163-1829Full text not available from this repository.
We show that a structural energy difference, DeltaE, must include explicit symmetry-breaking changes of the electronic structure due to temperature-induced configurational excitations, and why DeltaE at T=0 K is not necessarily 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 from states with short-range order (8 meV) or with low partial order (7-12 meV) agree with high-T experiment (10 meV).
|Item Type:||Journal Article|
|Subjects:||Q Science > QC Physics|
|Journal or Publication Title:||PHYSICAL REVIEW B|
|Publisher:||AMERICAN PHYSICAL SOC|
|Date:||1 November 2000|
|Number of Pages:||4|
|Page Range:||pp. 11917-11920|
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