First-principles calculations of elemental crystalline boron phases under high pressure: Orthorhombic B28 and tetragonal B48

Journal of Alloys and Compounds

Volumn 509, Issue 17, 2011, Pages 5219-5229

  Aydin, Sezgin ^a   Simsek, Mehmet ^a  

^a GAZI UNIVERSITY   (Turkey)

Author keywords

Computer simulations; Crystal binding and equation of state; Elasticity; Electronic properties; High pressure; Phase transitions

Indexed keywords

ANISOTROPIC MATERIAL; CRYSTAL BINDING AND EQUATION OF STATE; DENSITY OF STATE; ELECTRONIC BAND STRUCTURE; EXTERNAL PRESSURES; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; HIGH-PRESSURE; LATTICE PARAMETERS; MECHANICALLY STABLE; PHYSICAL PARAMETERS; PRESSURE RANGES; PRESSURE-INDUCED PHASE TRANSITION; PSEUDOPOTENTIAL CALCULATION; SUPERHARD MATERIAL;

BINDING ENERGY; BORON; BORON COMPOUNDS; CALCULATIONS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; DEBYE TEMPERATURE; ELASTICITY; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; EQUATIONS OF STATE; MECHANICAL PROPERTIES; ORGANIC POLYMERS; PHASE TRANSITIONS;

STRUCTURAL PROPERTIES;

EID: 79953193021     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2011.02.070     Document Type: Article

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