TY - JOUR
T1 - Cluster Variation Method as a Theoretical Tool for the Study of Phase Transformation
AU - Mohri, Tetsuo
N1 - Funding Information:
This work is partly supported by JSPS Grant-in-Aid for Scientific Research (B) 26289227. The author acknowledges Professors Y. Chen at Tohoku University and M. Ohno for their stimulating discussions and also Ms Kadowaki for the help of careful preparation of the manuscript. The author also sincerely acknowledges Professor Militzer for inviting him to PTM conference, which motivates to write this manuscript. Finally, the author is grateful to Center for Computational Materials Science at IMR, Tohoku University, for the machine time of SR16000.
Publisher Copyright:
© 2017, The Minerals, Metals & Materials Society and ASM International.
PY - 2017/6/1
Y1 - 2017/6/1
N2 - Cluster variation method (CVM) has been widely employed to calculate alloy phase diagrams. The atomistic feature of the CVM is consistent with first-principles electronic structure calculations, and the combination of CVM with electronic structure calculation enables one to formulate free energy from the first-principles. CVM free energy conveys affluent information of a given system, and the second-order derivative traces the stability locus against configurational fluctuation. The kinetic extension of the CVM is the path probability method (PPM) which is utilized to calculate transformation and relaxation kinetics associated with the temperature change. Hence, the CVM and PPM are coherent methods to perform a synthetic study from initial non-equilibrium to final equilibrium states. By utilizing CVM free energy as a homogeneous free energy density term, one can calculate the time evolution of ordered domains within the phase field method. Finally, continuous displacement cluster variation method (CDCVM) is discussed as the recent development of CVM. CDCVM is capable of introducing the local lattice displacement into the free energy. Moreover, it is shown that CDCVM can be extended to study collective atomic displacements leading to displacive phase transformation.
AB - Cluster variation method (CVM) has been widely employed to calculate alloy phase diagrams. The atomistic feature of the CVM is consistent with first-principles electronic structure calculations, and the combination of CVM with electronic structure calculation enables one to formulate free energy from the first-principles. CVM free energy conveys affluent information of a given system, and the second-order derivative traces the stability locus against configurational fluctuation. The kinetic extension of the CVM is the path probability method (PPM) which is utilized to calculate transformation and relaxation kinetics associated with the temperature change. Hence, the CVM and PPM are coherent methods to perform a synthetic study from initial non-equilibrium to final equilibrium states. By utilizing CVM free energy as a homogeneous free energy density term, one can calculate the time evolution of ordered domains within the phase field method. Finally, continuous displacement cluster variation method (CDCVM) is discussed as the recent development of CVM. CDCVM is capable of introducing the local lattice displacement into the free energy. Moreover, it is shown that CDCVM can be extended to study collective atomic displacements leading to displacive phase transformation.
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U2 - 10.1007/s11661-017-3989-x
DO - 10.1007/s11661-017-3989-x
M3 - Article
AN - SCOPUS:85012307827
SN - 1073-5623
VL - 48
SP - 2753
EP - 2770
JO - Metallurgical Transactions A (Physical Metallurgy and Materials Science)
JF - Metallurgical Transactions A (Physical Metallurgy and Materials Science)
IS - 6
ER -