EAM potential for magnesium from quantum mechanical forces

Xiang Yang Liu, James Adams, Furio Ercolessi, John A. Moriarty

Research output: Contribution to journalArticle

207 Citations (Scopus)

Abstract

We have developed an empirical EAM potential for magnesium by fitting to ab initio forces (the 'force matching' method) and experimental data. The database includes many different structures, including bulk, cluster, 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 results for various bulk structural properties.

Original languageEnglish (US)
Pages (from-to)293-303
Number of pages11
JournalModelling and Simulation in Materials Science and Engineering
Volume4
Issue number3
DOIs
StatePublished - 1996
Externally publishedYes

Fingerprint

embedded atom method
Magnesium
magnesium
Defect structures
Structural properties
Empirical Potential
Pseudopotential
Liquids
Structural Properties
pseudopotentials
Defects
Experimental Data
Liquid
orbitals
defects
liquids

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)
  • Modeling and Simulation

Cite this

EAM potential for magnesium from quantum mechanical forces. / Liu, Xiang Yang; Adams, James; Ercolessi, Furio; Moriarty, John A.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 4, No. 3, 1996, p. 293-303.

Research output: Contribution to journalArticle

Liu, Xiang Yang ; Adams, James ; Ercolessi, Furio ; Moriarty, John A. / EAM potential for magnesium from quantum mechanical forces. In: Modelling and Simulation in Materials Science and Engineering. 1996 ; Vol. 4, No. 3. pp. 293-303.
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