Towards the first-principles investigation of Ordering Dynamics

Mohri, Tetsuo; Ohno, Munekazu; Chen, Ying

PRICM 5: Proceedings of the 5th Pacific Rim International Conference on Advanced Materials and Processing, Pts 1-5, 2005, 3075-3080

Permalink : https://hdl.handle.net/2115/16873

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アクセス権	open access
URI	https://hdl.handle.net/2115/16873
タイトル	Towards the first-principles investigation of Ordering Dynamics
著者	Mohri, Tetsuo ; Ohno, Munekazu ; Chen, Ying
e-Rad_Researcher 20182157 著者名 Mohri, Tetsuo
著者名 Ohno, Munekazu
著者名 Chen, Ying
言語	英語
キーワード	Phase Field Method
	Cluster Variation Method
	First-principles calculation
	Cluster Expansion method
	Ordering dynamics
	Fe-Pd system
	L10 ordered phase
発行日	2005
出版者	Trans Tech Publications
収録物名	PRICM 5: Proceedings of the 5th Pacific Rim International Conference on Advanced Materials and Processing, Pts 1-5
ページ	3075-3080
記述	Materials Science Forum, Volume 475-479
抄録	Phase Field Method (PFM) is hybridized with Cluster Variation Method (CVM) to investigate the ordering dynamics of L10-disorder transition at atomistic and microstructural scales simultaneously. For this, coarse graining operation is attempted on the inhomogeneous free energy functional of CVM. The resultant gradient energy coefficient is found out to be dependent on temperature and order parameters, which is in marked contrast to a conventional PFM formalism. Electronic structure total energy calculations for Fe-Pd system are incorporated to the hybridized scheme and the first principles calculation of microstructural evolution process is attempted.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
権利情報	the original is available online at www.scientific.net
PISSN	0255-5476