Mechanical, electronic and thermodynamic properties of C14-type AMg2 (A = Ca, Sr and Ba) compounds from first principles calculations

Computational Materials Science

Volumn 97, Issue , 2015, Pages 75-85

  Liu, Yong ^a   Hu, Wen Cheng ^a   Li, De Jiang ^b   Li, Ke ^a   Jin, Hua Lan ^a   Xu, Ying Xuan ^a   Xu, Chun Shui ^a   Zeng, Xiao Qin ^c  

^a NANCHANG UNIVERSITY   (China)

^b Shanghai Jiao Tong University   (China)

^c SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

Electronic structure; First principles calculations; Laves phase; Mechanical properties

Indexed keywords

BARIUM COMPOUNDS; ELASTIC MODULI; ELASTIC WAVES; ELECTRONIC STRUCTURE; FRACTURE MECHANICS; MECHANICAL PROPERTIES; SHEAR FLOW; STRONTIUM COMPOUNDS; THERMODYNAMIC PROPERTIES; WAVE PROPAGATION;

ARITHMETIC APPROXIMATION; CHARGE DENSITY DIFFERENCE; FIRST PRINCIPLES TOTAL ENERGY CALCULATIONS; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; HARMONIC APPROXIMATION; LAVES-PHASE; THERMODYNAMICS PROPERTY;

CALCULATIONS;

EID: 84908424143     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2014.10.005     Document Type: Article

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