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Volumn 113, Issue 14, 2000, Pages 5924-5934

Ab initio determination of the melting point of aluminum by thermodynamic integration

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; INTEGRATION; MELTING; MOLECULAR DYNAMICS; PRESSURE EFFECTS; THERMAL EFFECTS;

EID: 0034299342     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1290701     Document Type: Article
Times cited : (42)

References (40)
  • 12
    • 0001549358 scopus 로고    scopus 로고
    • Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 58, 13465 (1998); 60, 16350 (1999).
    • (1999) Phys. Rev. B , vol.60 , pp. 16350
  • 15
    • 12944321529 scopus 로고    scopus 로고
    • We used the CASTEP code from MSI Inc.
    • We used the CASTEP code from MSI Inc.
  • 16
    • 12944307526 scopus 로고    scopus 로고
    • note
    • This generalization of the NVT OF AIMD is based upon the use of the Nosé-Hoover thermostat and Anderson barostat (Refs. 20 and 19) and described in full in Refs. 22 and 35.
  • 23
    • 12944303827 scopus 로고    scopus 로고
    • Ph.D. thesis, Oxford University
    • S. Watson, Ph.D. thesis, Oxford University, 1997.
    • (1997)
    • Watson, S.1
  • 35
    • 12944322380 scopus 로고    scopus 로고
    • note
    • In the interest of brevity, we have not tubulated these results in detail. Results for the solids are tabulated to indicate the precision of the calculations and the relative magnitudes of the different components of the free energy. Numerical values are given in Ref. 35.
  • 36
    • 12944296337 scopus 로고    scopus 로고
    • Ph.D. thesis, Oxford University
    • B. J. Jesson, Ph.D. thesis, Oxford University, 1999.
    • (1999)
    • Jesson, B.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.