First-principles calculations of energies of impurities and doping effects at grain boundaries in nickel

Materials Science and Engineering: A

Volumn 234-236, Issue , 1997, Pages 521-524

  Wang, L G ^a,c   Wang, C Y ^a,b  

^a CENTRAL IRON AND STEEL RESEARCH INSTITUTE   (China)

^b CCAST WORLD LABORATORY   (China)

^c INSTITUTE OF PHYSICS OF MATERIALS   (Czech Republic)

Author keywords

Binding energy; Grain boundary; Site competition

Indexed keywords

BINDING ENERGY; COMPOSITION EFFECTS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; CRYSTAL ATOMIC STRUCTURE; CRYSTAL IMPURITIES; EMBRITTLEMENT; GRAIN BOUNDARIES; MOLECULAR DYNAMICS; PHOSPHORUS; SULFUR; VARIATIONAL TECHNIQUES;

DISCRETE VARIATIONAL METHOD;

NICKEL;

EID: 0031209079     PISSN: 09215093     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0921-5093(97)00293-1     Document Type: Article

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