First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 35, Issue 4, 2011, Pages 562-573

  Wang, Jiong ^a,b   Shang, Shun Li ^b   Wang, Yi ^b   Mei, Zhi Gang ^b   Liang, Yong Feng ^b,c   Du, Yong ^a   Liu, Zi Kui ^b  

^a CENTRAL SOUTH UNIVERSITY   (China)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

Author keywords

Aluminum compounds; Crystal structure; Elastic properties; Enthalpy of formation; First principles calculations

Indexed keywords

AL-BASED ALLOYS; ANISOTROPY RATIO; BINARY COMPOUNDS; BIRCH-MURNAGHAN EQUATION; ELASTIC PROPERTIES; ELASTIC STIFFNESS CONSTANT; ENTHALPIES OF FORMATION; ENTHALPY OF FORMATION; EXPERIMENTAL DATA; FIRST-PRINCIPLES CALCULATION; POLYCRYSTALLINE AGGREGATES; THEORETICAL RESULT; YOUNG'S MODULUS;

ALUMINUM; ALUMINUM COMPOUNDS; CERIUM ALLOYS; COBALT; COBALT COMPOUNDS; CRYSTAL STRUCTURE; ELASTIC MODULI; ELASTICITY; ENTHALPY; EQUATIONS OF STATE; HAFNIUM; MANGANESE; SINGLE CRYSTALS; ZIRCONIUM;

CALCULATIONS;

EID: 80855156467     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2011.09.009     Document Type: Article

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