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Temperature-induced configurational excitations for predicting thermodynamic and mechanical properties of alloys
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UNSPECIFIED (2000) Temperature-induced configurational excitations for predicting thermodynamic and mechanical properties of alloys. PHYSICAL REVIEW B, 62 (18). pp. 11917-11920. ISSN 0163-1829.
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Abstract
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 | ||||
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Subjects: | Q Science > QC Physics | ||||
Journal or Publication Title: | PHYSICAL REVIEW B | ||||
Publisher: | AMERICAN PHYSICAL SOC | ||||
ISSN: | 0163-1829 | ||||
Official Date: | 1 November 2000 | ||||
Dates: |
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Volume: | 62 | ||||
Number: | 18 | ||||
Number of Pages: | 4 | ||||
Page Range: | pp. 11917-11920 | ||||
Publication Status: | Published |
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