EAM POTENTIAL FOR MAGNESIUM FROM QUANTUM-MECHANICAL FORCES

Authors
LIU XY ADAMS JB ERCOLESSI F MORIARTY JA
Citation
Xy. Liu et al., EAM POTENTIAL FOR MAGNESIUM FROM QUANTUM-MECHANICAL FORCES, Modelling and simulation in materials science and engineering, 4(3), 1996, pp. 293-303
Citations number
53
Categorie Soggetti
Material Science","Physics, Applied
Journal title
Modelling and simulation in materials science and engineering → ACNP
ISSN journal
09650393
Volume
4
Issue
3
Year of publication
1996
Pages
293 - 303
Database
ISI
SICI code
0965-0393(1996)4:3<293:EPFMFQ>2.0.ZU;2-V
Abstract
We have developed an empirical EAM potential for magnesium by fitting to ab initio forces (the 'force matching' method) and experimental dat a. The database includes many different structures, including bulk, cl uster, liquid and several defect structures. The potential fit to the forces database, which has 2201 forces generated using a local orbital pseudopotential method, is good. This new EAM potential gives good re sults for various bulk structural properties.