Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy

被引:163
作者
Liu, XY
Ercolessi, F
Adams, JB
机构
[1] Motorola Inc, Computat Nanosci Grp, Los Alamos, NM 87545 USA
[2] Univ Udine, Dept Phys, I-33100 Udine, Italy
[3] Arizona State Univ, Dept Chem & Mat Engn, Tempe, AZ 85287 USA
关键词
D O I
10.1088/0965-0393/12/4/007
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
A new Al potential with improved stacking fault energy is constructed using the force-matching method. The potential is fitted to an ab initio forces database and various experimental data. By using a slightly larger cut-off, we found that the new potential gives the relaxed stacking fault energy in the experimental range without changing the excellent thermal and surface properties of the original force-matching Al potential given by Ercolessi and Adams (1994 Europhys. Lett. 26 583).
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页码:665 / 670
页数:6
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