Ab initio calculation of the total energy and elastic properties of Laves phase C15 Al2RE (RE = Sc, Y, La, Ce-Lu)

Computational Materials Science

Volumn 44, Issue 2, 2008, Pages 392-399

  Tao, Xiaoma ^a   Ouyang, Yifang ^b   Liu, Huashan ^a   Zeng, Fanjiang ^b   Feng, Yuanping ^c   Du, Yong ^a   Jin, Zhanpeng ^a  

^a CENTRAL SOUTH UNIVERSITY   (China)

^b GUANGXI UNIVERSITY   (China)

^c NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

Ab initio; Debye Gr neisen model; Formation enthalpy; Laves phase

Indexed keywords

ALUMINUM; CERIUM; CERIUM COMPOUNDS; ELASTIC MODULI; ELASTICITY; ENTHALPY; LANTHANUM; LATTICE CONSTANTS; LUTETIUM; RARE EARTH ELEMENTS; SCANDIUM; THERMAL EXPANSION; THERMAL SPRAYING;

AB INITIO; AB INITIO CALCULATIONS; BULK MODULUS; COEFFICIENTS OF THERMAL EXPANSIONS; ELASTIC ANISOTROPIES; ELASTIC PROPERTIES; EXPERIMENTAL VALUES; FORMATION ENTHALPIES; FORMATION ENTHALPY; GENERALIZED GRADIENT APPROXIMATIONS; LANTHANIDE; LAVES PHASE; POISSON'S RATIOS; PRESSURE DERIVATIVES; SHEAR MODULUS; THEORETICAL CALCULATIONS; TOTAL ENERGIES; YOUNG'S MODULUS;

ELASTIC CONSTANTS;

EID: 55649090572     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2008.03.036     Document Type: Article

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