Effect of O impurity on structure and mechanical properties of NiAl intermetallics: A first-principles study

Intermetallics

Volumn 17, Issue 5, 2009, Pages 358-364

  Hu, Xue Lan ^a   Zhang, Ying ^a   Lu, Guang Hong ^a   Wang, Tianmin ^a   Xiao, Peng Hao ^a   Yin, Peng Gang ^a   Xu, Huibin ^a  

^a BEIHANG UNIVERSITY   (China)

Author keywords

A. Nickel aluminides, based on NiAl; B. Elastic properties; D. Site occupancy; E. Ab initio calculations

Indexed keywords

ALLOYING ELEMENTS; ALUMINUM; ATOMS; CHEMICAL BONDS; COMPUTATIONAL MECHANICS; DENSITY (SPECIFIC GRAVITY); DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELASTICITY; ELECTRONEGATIVITY; FRACTURE MECHANICS; MECHANICAL PROPERTIES; NICKEL; NICKEL ALLOYS; SOLID STATE PHYSICS;

A. NICKEL ALUMINIDES, BASED ON NIAL; B. ELASTIC PROPERTIES; COVALENT COMPONENTS; D. SITE OCCUPANCY; DENSITY FUNCTIONAL; E. AB INITIO CALCULATIONS; ENERGY METHODS; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDIES; GENERALIZED GRADIENT APPROXIMATIONS; INTERSTITIAL SITES; NI ATOMS; NI-AL INTERMETALLICS; PSEUDOPOTENTIAL; SURROUNDING ENVIRONMENTS;

INTERMETALLICS;

EID: 61749090408     PISSN: 09669795     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.intermet.2008.11.010     Document Type: Article

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