메뉴 건너뛰기




Volumn 87, Issue 10, 2013, Pages

Temperature dependent effective potential method for accurate free energy calculations of solids

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84875711602     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.87.104111     Document Type: Article
Times cited : (563)

References (23)
  • 2
    • 0010657744 scopus 로고
    • JLTPAC 0022-2291 10.1007/BF00654839
    • M. L. Klein and G. K. Horton, J. Low Temp. Phys. JLTPAC 0022-2291 10.1007/BF00654839 9, 151 (1972).
    • (1972) J. Low Temp. Phys. , vol.9 , pp. 151
    • Klein, M.L.1    Horton, G.K.2
  • 5
    • 34250909901 scopus 로고
    • ZEPYAA 0044-3328 10.1007/BF01330055
    • D. J. Hooton, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01330055 142, 42 (1955).
    • (1955) Z. Phys. , vol.142 , pp. 42
    • Hooton, D.J.1
  • 6
    • 36049056116 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.165.951
    • N. Gillis, N. Werthamer, and T. Koehler, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.165.951 165, 951 (1968).
    • (1968) Phys. Rev. , vol.165 , pp. 951
    • Gillis, N.1    Werthamer, N.2    Koehler, T.3
  • 8
    • 80053493334 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.84.094302
    • L. Chaput, A. Togo, I. Tanaka, and G. Hug, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.094302 84, 094302 (2011).
    • (2011) Phys. Rev. B , vol.84 , pp. 094302
    • Chaput, L.1    Togo, A.2    Tanaka, I.3    Hug, G.4
  • 9
    • 40849136341 scopus 로고    scopus 로고
    • Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
    • DOI 10.1103/PhysRevLett.100.095901
    • P. Souvatzis, O. Eriksson, M. I. Katsnelson, and S. Rudin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.095901 100, 095901 (2008). (Pubitemid 351399039)
    • (2008) Physical Review Letters , vol.100 , Issue.9 , pp. 095901
    • Souvatzis, P.1    Eriksson, O.2    Katsnelson, M.I.3    Rudin, S.P.4
  • 12
    • 65249122496 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.79.104304
    • Z. Wu and R. Wentzcovitch, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.104304 79, 104304 (2009).
    • (2009) Phys. Rev. B , vol.79 , pp. 104304
    • Wu, Z.1    Wentzcovitch, R.2
  • 13
    • 77955434245 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.81.172301
    • Z. Wu, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.172301 81, 172301 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 172301
    • Wu, Z.1
  • 14
    • 82455209565 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.84.180301
    • O. Hellman, I. A. Abrikosov, and S. I. Simak, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.180301 84, 180301 (2011).
    • (2011) Phys. Rev. B , vol.84 , pp. 180301
    • Hellman, O.1    Abrikosov, I.A.2    Simak, S.I.3
  • 15
    • 0002142552 scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.40.1
    • A. A. Maradudin and S. Vosko, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.40.1 40, 1 (1968).
    • (1968) Rev. Mod. Phys. , vol.40 , pp. 1
    • Maradudin, A.A.1    Vosko, S.2
  • 16
    • 84875757645 scopus 로고    scopus 로고
    • In practice, this is implemented in mathematica.
    • In practice, this is implemented in mathematica.
  • 18
    • 84875732600 scopus 로고    scopus 로고
    • The thermodynamic integrations were carried out from a TDEP potential extracted for fcc Cu modeled with an embedded atom potential (Ref.). A Langevin thermostat was used to control the temperature and break the mode locking. The numerical integration over coupling parameter λ was carried out over 15 discrete steps, and the we ran the MD simulations for ∼300 000 time steps to ensure convergence within 0.1 meV/atom.
    • The thermodynamic integrations were carried out from a TDEP potential extracted for fcc Cu modeled with an embedded atom potential (Ref.). A Langevin thermostat was used to control the temperature and break the mode locking. The numerical integration over coupling parameter λ was carried out over 15 discrete steps, and the we ran the MD simulations for ∼ 300 000 time steps to ensure convergence within 0.1 meV/atom.
  • 19
    • 84875756945 scopus 로고    scopus 로고
    • The convergence tests for TDEP used an embedded atom potential (Ref.) for fcc Co. We used a Langevin thermostat and ran the MD simulations for ∼150 000 time steps to ensure convergence within 0.1 meV/atom.
    • The convergence tests for TDEP used an embedded atom potential (Ref.) for fcc Co. We used a Langevin thermostat and ran the MD simulations for ∼ 150 000 time steps to ensure convergence within 0.1 meV/atom.
  • 20
    • 0021463618 scopus 로고
    • PMAADG 0141-8610 10.1080/01418618408244210
    • M. W. Finnis and J. E. Sinclair, Philos. Mag. A PMAADG 0141-8610 10.1080/01418618408244210 50, 45 (1984).
    • (1984) Philos. Mag. A , vol.50 , pp. 45
    • Finnis, M.W.1    Sinclair, J.E.2
  • 23
    • 84856410777 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.85.012503
    • A. B. Belonoshko, L. Koči, and A. Rosengren, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.012503 85, 012503 (2012).
    • (2012) Phys. Rev. B , vol.85 , pp. 012503
    • Belonoshko, A.B.1    Koči, L.2    Rosengren, A.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.