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Volumn 93, Issue 8, 2003, Pages 4505-4511

Theory of the effects of substitutions on the phase stabilities of Ti1-xAlxN

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CHROMIUM; PHASE COMPOSITION; SILICON; SODIUM CHLORIDE; SUBSTITUTION REACTIONS; THERMODYNAMIC STABILITY;

EID: 0038003935     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1557779     Document Type: Article
Times cited : (77)

References (29)
  • 17
    • 12844286241 scopus 로고
    • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 55, 11169 (1996).
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 18
    • 27744460065 scopus 로고
    • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 55, 11169 (1996).
    • (1994) Phys. Rev. B , vol.49 , pp. 14251
  • 19
    • 0030190741 scopus 로고    scopus 로고
    • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 55, 11169 (1996).
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15
    • Kresse, G.1    Furthmüller, J.2
  • 20
    • 2442537377 scopus 로고    scopus 로고
    • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 55, 11169 (1996).
    • (1996) Phys. Rev. B , vol.55 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 24
    • 0038420308 scopus 로고    scopus 로고
    • note
    • Hexagonal Mn is theoretically more stable than body-centered-cubic (bcc) Mn by 0.138 eV/atom. The calculated lattice constant a for bcc Mn was 1.207 Å, and for hexagonal a = 2.43 Å and c/a= 1.59.
  • 27
    • 0003438120 scopus 로고    scopus 로고
    • International Center for Diffraction Data, 1601 Park Lane, Swarthmore, Pennsylvania 19081-2389
    • JCPDS-Powder Diffraction File, International Center for Diffraction Data, 1601 Park Lane, Swarthmore, Pennsylvania 19081-2389.
    • JCPDS-Powder Diffraction File
  • 28
    • 0038758305 scopus 로고    scopus 로고
    • note
    • 2 molecule was also created in order to calculate energies of formation, The intramolecular distance in the molecule was found to be 1.223 Å, in good agreement with the experimental value.
  • 29
    • 0038420311 scopus 로고    scopus 로고
    • note
    • The most stable structure of CrN is actually an orthorhombic structure, but the NaCl-structure has also been reported in the literature, indicating that the energy difference between these two structures is not large. No stable mononitride is reported for MnN.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.