An improved molecular dynamics potential for the Al-O system

Computational Materials Science

Volumn 53, Issue 1, 2012, Pages 483-492

  Lazić, Ivan ^a   Thijsse, Barend J ^a  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Al O potential; Charge transfer; Modified embedded atom method; Molecular dynamics

Indexed keywords

AL-O POTENTIAL; ALUMINUM OXIDATION; ALUMINUM OXIDES; ATOMIC CHARGE; FITTING METHOD; FITTING PROCEDURE; IONIC POTENTIAL; LARGE DATABASE; METAL-OXIDE SYSTEMS; MODIFIED EMBEDDED ATOM METHOD; MODIFIED EMBEDDED ATOM METHODS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR-DYNAMICS POTENTIAL; PARAMETERIZED;

ALUMINUM; ATOMS; CHARGE TRANSFER; DYNAMICS; ELECTROSTATICS; LATTICE CONSTANTS; OXIDES;

MOLECULAR DYNAMICS;

EID: 83455179562     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.08.021     Document Type: Article

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