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Volumn 89, Issue 22, 2002, Pages 2255021-2255024

Comprehensive ab initio thermodynamic treatment of impurities in ordered alloys: Application to boron in B2 Fe-Al

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; CORROSION RESISTANCE; CREEP; GROUND STATE; IMPURITIES; IRON ALLOYS; POINT DEFECTS; PROBABILITY DENSITY FUNCTION; STOICHIOMETRY; THERMODYNAMICS;

EID: 0037175943     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (13)

References (25)
  • 13
    • 0001607638 scopus 로고    scopus 로고
    • R. Yu et al., Phys. Rev. B 65, 184102 (2002).
    • (2002) Phys. Rev. B , vol.65 , pp. 184102
    • Yu, R.1
  • 14
    • 0012103242 scopus 로고    scopus 로고
    • note
    • An extra difficulty arises with these transition metals: in order to be tractable, DFT calculations have to be performed within the pseudopotential approximation, particularly in the present case where "large" systems must be used in order to avoid interactions between the periodic images of the defects. However, the induced errors are admittedly reasonable due to the high transferability of pseudopotentials, in particular, in defect calculations [15].
  • 17
    • 0012073701 scopus 로고    scopus 로고
    • note
    • In the (LDA + U) approach, the parameter-free character of the DFT formalism is lost with the introduction of an empirical description of the on-site Coulomb repulsion through the U adjustable parameter


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.