Energetic evaluation of possible insertion sites of Cu into BaSi 2 using first principle calculations

Intermetallics

Volumn 19, Issue 8, 2011, Pages 1102-1106

  Imai, Y ^a   Watanabe, A ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

A. Silicides, various; B. Electronic structure of metals and alloys; E. ab initio calculations; E. Phase stability, prediction

Indexed keywords

CU ATOMS; E. AB-INITIO CALCULATIONS; E. PHASE STABILITY, PREDICTION; ELECTRONIC ENERGY CALCULATIONS; ELECTRONIC STRUCTURE OF METALS AND ALLOYS; FIRST PRINCIPLE CALCULATIONS; INSERTION REACTIONS; INSERTION SITE; SI ATOMS; SILICIDES , VARIOUS;

BARIUM; COMPUTATIONAL MECHANICS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GEOMETRY; METALLURGY; PHASE STABILITY; SILICIDES; SOLAR ENERGY; SUBSTITUTION REACTIONS;

SILICON;

EID: 79957611685     PISSN: 09669795     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.intermet.2011.02.016     Document Type: Article

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