Reverse Monte Carlo Modeling of Local Structure Using Short-Range and Medium-Range Order Parameters
-
- Abe Hiroshi
- Department of Materials Science and Engineering, National Defense Academy
この論文をさがす
抄録
An expansion of a pair-correlation function is introduced to express medium-rage order (MRO). The approximated correlation function is extended from conventional short-range order (SRO) parameters. SRO parameters are obtained by the conditional average of a pair-correlation function. It is demonstrated that the model can reconstruct SRO and MRO of atomic arrangements from an initial random state by Monte Carlo (MC) method. MRO parameters control cluster formations such as heterogeneous microstructures. On an approach of atomic pair- and triplet-interactions, approximated many-body interactions are estimated in the simulations. Moreover, the MC simulations are applied to ordering process on cooling in AgxTiS2 regarded as a typical two-dimensional material. Furthermore, cluster developments are visualized by the reverse MC method.
収録刊行物
-
- Ｊｏｕｒｎａｌ ｏｆ ｔｈｅ Ｐｈｙｓｉｃａｌ Ｓｏｃｉｅｔｙ ｏｆ Ｊａｐａｎ
-
Ｊｏｕｒｎａｌ ｏｆ ｔｈｅ Ｐｈｙｓｉｃａｌ Ｓｏｃｉｅｔｙ ｏｆ Ｊａｐａｎ 76 (9), 094601-094601, 2007
一般社団法人 日本物理学会
- Tweet
キーワード
詳細情報 詳細情報について
-
- CRID
- 1390001204196531712
-
- NII論文ID
- 130005296956
- 110006418601
- 210000106876
-
- NII書誌ID
- AA00704814
-
- ISSN
- 13474073
- 00319015
-
- NDL書誌ID
- 8907258
-
- 本文言語コード
- en
-
- データソース種別
-
- JaLC
- NDL
- Crossref
- CiNii Articles
-
- 抄録ライセンスフラグ
- 使用不可