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

Xiang Yang Liu, Furio Ercolessi, James Adams

Research output: Contribution to journalArticle

114 Citations (Scopus)

Abstract

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).

Original languageEnglish (US)
Pages (from-to)665-670
Number of pages6
JournalModelling and Simulation in Materials Science and Engineering
Volume12
Issue number4
DOIs
StatePublished - Jul 2004

Fingerprint

Interatomic Potential
stacking fault energy
Stacking faults
Stacking
Aluminum
Density Functional
Density functional theory
Fault
density functional theory
aluminum
Energy
Surface properties
Thermodynamic properties
Experimental Data
surface properties
cut-off
thermodynamic properties
Range of data

ASJC Scopus subject areas

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

Cite this

Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy. / Liu, Xiang Yang; Ercolessi, Furio; Adams, James.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 12, No. 4, 07.2004, p. 665-670.

Research output: Contribution to journalArticle

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