메뉴 건너뛰기




Volumn 65, Issue 8, 2002, Pages 1-19

Adhesion, atomic structure, and bonding at the (formula presented) interface: A first principles study

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84892775708     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.65.085415     Document Type: Article
Times cited : (36)

References (119)
  • 19
    • 0003056812 scopus 로고    scopus 로고
    • Microscopic Simulation of Interfacial Phenomena in Solids and Liquids
    • edited by P. E. A. Turchi, A. Gonis, and L. Colombo, No. 492 (Materials Research Society
    • S. Köstlmeier, C. Elsässer, B. Meyer, and M. W. Finnis, in Microscopic Simulation of Interfacial Phenomena in Solids and Liquids, edited by P. E. A. Turchi, A. Gonis, and L. Colombo, Mater. Res. Soc. Symp. Proc. No. 492 (Materials Research Society, Pittsburgh, 1998), p. 97.
    • (1998) Mater. Res. Soc. Symp. Proc. , pp. 97
    • Köstlmeier, S.1    Elsässer, C.2    Meyer, B.3    Finnis, M.W.4
  • 80
    • 0003432018 scopus 로고
    • edited by Y. S. Touloukian, R. K. Kirby, R. E. Taylor, and T. Y. R. Lee (Plenum, New York
    • Thermophysical Properties of Matter, edited by Y. S. Touloukian, R. K. Kirby, R. E. Taylor, and T. Y. R. Lee (Plenum, New York, 1975), Vol. 12.
    • (1975) Thermophysical Properties of Matter , vol.12
  • 85
    • 85038284253 scopus 로고    scopus 로고
    • See EPAPS Document No. E-PAPS
    • See EPAPS Document No. E-PAPS
  • 86
    • 0004033098 scopus 로고
    • 2nd ed., edited by W. G. Wyckoff (Krieger, Malabar
    • Crystal Structures, 2nd ed., edited by W. G. Wyckoff (Krieger, Malabar, 1982), Vols. 1-3.
    • (1982) Crystal Structures , vol.1
  • 88
    • 85038290920 scopus 로고    scopus 로고
    • Specifically, these are the “Al_h” and standard “O” pseudopotentials (pp) from the VASP pp database. We also compared results obtained using ultrasoft pp’s for both Al and O. These pp’s have an undesirable core overlap of nearly 0.4 Å. For this set, we found that the LDA lattice constants were in better agreement with experiment than those given by GGA; however, the LDA bulk modulus was worse (LDA: (formula presented) Å, (formula presented) GPa. GGA: (formula presented) GPa). Although for the bulk these differences are minor, we found that use of ultrasoft pp’s for both elements had a significant effect upon our adhesion energies, changing some values by as much as 25%.
    • Specifically, these are the “Al_h” and standard “O” pseudopotentials (pp) from the VASP pp database. We also compared results obtained using ultrasoft pp’s for both Al and O. These pp’s have an undesirable core overlap of nearly 0.4 Å. For this set, we found that the LDA lattice constants were in better agreement with experiment than those given by GGA; however, the LDA bulk modulus was worse (LDA: (formula presented) Å, (formula presented) GPa. GGA: (formula presented) GPa). Although for the bulk these differences are minor, we found that use of ultrasoft pp’s for both elements had a significant effect upon our adhesion energies, changing some values by as much as 25%.
  • 90
    • 84913870590 scopus 로고
    • 67th ed., edited by R. C. Weast (CRC Press, Boca Raton, FL
    • CRC Handbook of Chemistry and Physics, 67th ed., edited by R. C. Weast (CRC Press, Boca Raton, FL, 1983).
    • (1983) CRC Handbook of Chemistry and Physics
  • 95
    • 85038319734 scopus 로고
    • Mechanisms of Thin Film Evolution
    • edited by S. M. Yalisove, C. V. Thompson, and D. J. Eaglesham, No. 317 (Materials Research Society, Pittsburgh
    • R. Ramprasad, D. A. Drabold, and J. B. Adams, in Mechanisms of Thin Film Evolution, edited by S. M. Yalisove, C. V. Thompson, and D. J. Eaglesham, Mater. Res. Soc. Symp. Proc. No. 317 (Materials Research Society, Pittsburgh, 1994).
    • (1994) Mater. Res. Soc. Symp. Proc
    • Ramprasad, R.1    Drabold, D.A.2    Adams, J.B.3
  • 98
    • 85038294280 scopus 로고    scopus 로고
    • We also calculated these relaxations within the GGA and found that they are essentially identical to the LDA values
    • We also calculated these relaxations within the GGA and found that they are essentially identical to the LDA values.
  • 99
    • 85038295066 scopus 로고    scopus 로고
    • formula presented) The strain rate in our post-GGA calculations is higher (4.9%) since these involved only an evaluation of the total energy using the smaller, fixed LDA lattice constants
    • (formula presented) The strain rate in our post-GGA calculations is higher (4.9%) since these involved only an evaluation of the total energy using the smaller, fixed LDA lattice constants.
  • 107
    • 85038275331 scopus 로고    scopus 로고
    • Compare, for example, the LDA and GGA surface energies listed earlier in this paper
    • Compare, for example, the LDA and GGA surface energies listed earlier in this paper.
  • 108
    • 85038346966 scopus 로고    scopus 로고
    • For the Al slab atoms we used an enlarged covalent radius of 1.51Å for the Wigner-Seitz radius (formula presented) For the oxide we chose: (formula presented) and (formula presented) which are scaled averages of the respective covalent and ionic radii. All (formula presented) were scaled so that the sum of the volume of the Wigner-Seitz spheres covered (formula presented)% of the simulation cell volume for the bulk materials
    • For the Al slab atoms we used an enlarged covalent radius of 1.51Å for the Wigner-Seitz radius (formula presented) For the oxide we chose: (formula presented) and (formula presented) which are scaled averages of the respective covalent and ionic radii. All (formula presented) were scaled so that the sum of the volume of the Wigner-Seitz spheres covered (formula presented)% of the simulation cell volume for the bulk materials.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.