期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 153, 期 -, 页码 251-257出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2018.07.001
关键词
Modified embedded-atom method; Silicon; Interatomic potential; Melting point; Liquid structure
资金
- National Basic Research Program of China [2013CB632203]
- EPSRC [EP/N007638/1] Funding Source: UKRI
An improved modified embedded-atom method (MEAM) potential for Si was optimized. The potential could quite well fit the potential energy curve and the elastic constants of diamond Si, the pair correlation function, the structure factor and the bond angle distribution function of liquid Si. The potential could also well fit the melting point and the solid-liquid phase transformation enthalpy. The potential could be used to study the solid-liquid transformation behaviors and the liquid structure of Si, and it could also be used to develop a MEAM potential for the binary Al-Si alloy.
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