First-Principles Theory of Alloy Phase Diagrams
Keyword(s):
AbstractTemperature-composition phase diagrams of alloys are calculated by a new method combining (i) first principles total energy calculations (at T=0) for ordered structures, using the local density formalism, with (ii) finite-temperature statistical-mechanics approach (the Cluster Variation Method) to the solution of the multi-spin Ising model, using volume-dependent interaction energies obtained from (i). Novel features, including the appearance of metastable long-range ordered compounds at low temperatures are discovered.
1999 ◽
Vol 63
(6)
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pp. 676-684
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1994 ◽
Vol 115
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pp. 131-145
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2008 ◽
Vol 320
(1-2)
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pp. 8-24
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1993 ◽
Vol 5
(49)
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pp. 9105-9120
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Keyword(s):
2005 ◽
Vol 475-479
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pp. 3075-3080
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