TY - JOUR
T1 - First-principles calculation of L10-disorder phase boundary in Fe-Pd system
AU - Mohri, Tetsuo
AU - Chen, Ying
PY - 2004/5
Y1 - 2004/5
N2 - L10-disorder phase boundaries for Fe-Pd system are calculated by combining first-principles FLAPW electronic structure calculation with Cluster Variation Method. The total energy calculation at the ground state well predicted the global tendencies of the phase diagram. The calculated transition temperature of L10-disorder based on the free energy formulated by Cluster Variation Method is in good agreement with experimental one. The incorporation of thermal vibration effects further improves the agreement. The shift of the congruent composition from the stoichiometry is, however, not realized by the present calculation.
AB - L10-disorder phase boundaries for Fe-Pd system are calculated by combining first-principles FLAPW electronic structure calculation with Cluster Variation Method. The total energy calculation at the ground state well predicted the global tendencies of the phase diagram. The calculated transition temperature of L10-disorder based on the free energy formulated by Cluster Variation Method is in good agreement with experimental one. The incorporation of thermal vibration effects further improves the agreement. The shift of the congruent composition from the stoichiometry is, however, not realized by the present calculation.
KW - Ab initio calculation
KW - Iron-palladium alloy system
KW - Order-disorder phenomena
KW - Phase diagrams
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U2 - 10.2320/matertrans.45.1478
DO - 10.2320/matertrans.45.1478
M3 - Article
AN - SCOPUS:3342949493
SN - 1345-9678
VL - 45
SP - 1478
EP - 1484
JO - Materials Transactions
JF - Materials Transactions
IS - 5
ER -