Generalized stacking-faults and screw-dislocation core-structure in bcc iron: A comparison between ab initio calculations and empirical potentials

Philosophical Magazine

Volumn 90, Issue 7-8, 2010, Pages 1063-1074

  Ventelon, Lisa ^a   Willaime, F ^a  

^a SERVICE DE RECHERCHES DE MÉTALLURGIE PHYSIQUE   (France)

Author keywords

surface; Bcc iron; Density functional theory; Dislocation; Generalized stacking fault

Indexed keywords

AB INITIO CALCULATIONS; BASIS SETS; BCC IRON; CORE STRUCTURE; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; DIRECT CALCULATION; DISLOCATION CORE; DISLOCATION CORE STRUCTURE; DISLOCATION PROPERTIES; EMPIRICAL POTENTIALS; ENERGY DIFFERENCES; ENERGY LANDSCAPE; EXCHANGE-CORRELATION FUNCTIONALS; GENERALIZED STACKING FAULT ENERGIES; GENERALIZED STACKING FAULTS; PLANE WAVE; POLARIZABILITIES; PSEUDOPOTENTIALS;

CRYSTAL STRUCTURE; MOLECULAR VIBRATIONS; POLARIZATION; SCREW DISLOCATIONS; STACKING FAULTS; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 77951148888     PISSN: 14786435     EISSN: 14786443     Source Type: Journal    
DOI: 10.1080/14786431003668793     Document Type: Article

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