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Volumn 94, Issue 5, 2009, Pages

Ab initio tensile experiment on a model of an intergranular glassy film in Β -Si3 N4 with prismatic surfaces

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; TEXTURES;

EID: 59849120859     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3079800     Document Type: Article
Times cited : (28)

References (16)
  • 1
    • 34249335714 scopus 로고    scopus 로고
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    • J. Luo, Crit. Rev. Solid State Mater. Sci. 1040-8436 10.1080/ 10408430701364388 32, 67 (2007).
    • (2007) Crit. Rev. Solid State Mater. Sci. , vol.32 , pp. 67
    • Luo, J.1
  • 9
    • 12844286241 scopus 로고
    • 0163-1829 10.1103/PhysRevB.47.558, ();, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
    • G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993); G. Kresse and J. Furthmuller, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2    Kresse, G.3    Furthmuller, J.4
  • 14
    • 0000545834 scopus 로고
    • 0002-7820 10.1111/j.1151-2916.1990.tb06430.x.
    • W. Y. Ching, J. Am. Ceram. Soc. 0002-7820 10.1111/j.1151-2916.1990. tb06430.x 73, 3135 (1990).
    • (1990) J. Am. Ceram. Soc. , vol.73 , pp. 3135
    • Ching, W.Y.1
  • 15
    • 59849101575 scopus 로고    scopus 로고
    • The full basis used for the present calculation consists of atomic orbitals 1s, 2s, 3s, 4s, 2p, 3p, 4p, and 3d for Si and 1s, 2s, 3s, 2p, and 3for O and N. The core orbitals (Si 1s, 2s, 2and O-N 1s) are later orthogonalized to the noncore orbitals.
    • The full basis used for the present calculation consists of atomic orbitals 1s, 2s, 3s, 4s, 2p, 3p, 4p, and 3d for Si and 1s, 2s, 3s, 2p, and 3p for O and N. The core orbitals (Si 1s, 2s, 2p and O-N 1s) are later orthogonalized to the noncore orbitals.
  • 16
    • 36849130718 scopus 로고
    • 0021-9606 10.1063/1.1740589.
    • R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1740589 23, 1841 (1955).
    • (1955) J. Chem. Phys. , vol.23 , pp. 1841
    • Mulliken, R.S.1


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