First principles study on the structural properties and electronic structure of X2B (X = Cr, Mn, Fe, Co, Ni, Mo and W) compounds

Computational Materials Science

Volumn 44, Issue 4, 2009, Pages 1056-1064

  Zhou, C T ^a,b   Xing, J D ^a   Xiao, B ^a,b   Feng, J ^b   Xie, X J ^a   Chen, Y H ^a  

^a XI'AN JIAOTONG UNIVERSITY   (China)

^b BEIJING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

Author keywords

Electronic structure of bulk materials; First principle calculations; Mechanical properties; Transition metals and alloys

Indexed keywords

CHROMIUM; COBALT COMPOUNDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FERROMAGNETIC MATERIALS; FERROMAGNETISM; IRON ALLOYS; MAGNETIC MATERIALS; MANGANESE; MANGANESE COMPOUNDS; MATERIALS HANDLING EQUIPMENT; MATERIALS PROPERTIES; MECHANICAL PROPERTIES; METALLIC COMPOUNDS; METALLURGY; MOLYBDENUM; NICKEL; TRANSITION METALS; TUNGSTEN COMPOUNDS;

ELECTRONIC STRUCTURE OF BULK MATERIALS; FIRST PRINCIPLE CALCULATIONS; FIRST PRINCIPLES STUDIES; FIRST-PRINCIPLES CALCULATIONS; FORMATION ENTHALPIES; NEGATIVE VALUES; PARTIAL DENSITIES; STABLE STRUCTURES; TRANSITION METALS AND ALLOYS;

STRUCTURAL PROPERTIES;

EID: 58549105308     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2008.07.035     Document Type: Article

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