EAM potential for magnesium from quantum mechanical forces

Xiang Yang Liu; James B. Adams; Furio Ercolessi; John A. Moriarty

doi:10.1088/0965-0393/4/3/004

EAM potential for magnesium from quantum mechanical forces

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

Research output: Contribution to journal › Article › peer-review

279 Scopus citations

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 language	English (US)
Pages (from-to)	293-303
Number of pages	11
Journal	Modelling and Simulation in Materials Science and Engineering
Volume	4
Issue number	3
DOIs	https://doi.org/10.1088/0965-0393/4/3/004
State	Published - 1996
Externally published	Yes

ASJC Scopus subject areas

Modeling and Simulation
General Materials Science
Condensed Matter Physics
Mechanics of Materials
Computer Science Applications

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10.1088/0965-0393/4/3/004

Cite this

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title = "EAM potential for magnesium from quantum mechanical forces",

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.",

author = "Liu, {Xiang Yang} and Adams, {James B.} and Furio Ercolessi and Moriarty, {John A.}",

year = "1996",

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AU - Liu, Xiang Yang

AU - Adams, James B.

AU - Ercolessi, Furio

AU - Moriarty, John A.

PY - 1996

Y1 - 1996

N2 - 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.

AB - 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.

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EAM potential for magnesium from quantum mechanical forces

Abstract

ASJC Scopus subject areas

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