메뉴 건너뛰기




Volumn 85, Issue 9, 2012, Pages

Empirical oscillating potentials for alloys from ab initio fits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84859065693     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.092102     Document Type: Article
Times cited : (60)

References (40)
  • 1
    • 84859082927 scopus 로고    scopus 로고
    • "Empirical potentials" are explicit, classical functions of coordinates that do not require an eigenvalue calculation.
    • "Empirical potentials" are explicit, classical functions of coordinates that do not require an eigenvalue calculation.
  • 2
    • 12844286241 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.47.558
    • G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.558 47, R558 (1993);
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 3
    • 2442537377 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmuller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmuller, J.2
  • 4
    • 4244079381 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.29.6443
    • M. S. Daw and M. I. Baskes, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.29.6443 29, 6443 (1984).
    • (1984) Phys. Rev. B , vol.29 , pp. 6443
    • Daw, M.S.1    Baskes, M.I.2
  • 5
    • 4243080581 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.59.2666
    • M. I. Baskes, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.59. 2666 59, 2666 (1987);
    • (1987) Phys. Rev. Lett. , vol.59 , pp. 2666
    • Baskes, M.I.1
  • 7
    • 84859016522 scopus 로고    scopus 로고
    • Tables of parameters in Eq. for Al-Cu-Sc, as well as the crystal structure of the oC104 phase, are in Supplemental Material and on arXiv, Ref..
    • Tables of parameters in Eq. for Al-Cu-Sc, as well as the crystal structure of the o C 104 phase, are in Supplemental Material and on arXiv, Ref..
  • 9
    • 0000024551 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.56.7905
    • J. A. Moriarty and M. Widom, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.7905 56, 7905 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 7905
    • Moriarty, J.A.1    Widom, M.2
  • 12
    • 0001077941 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.46.10669
    • M. Krajči and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.46.10669 46, 10669 (1992).
    • (1992) Phys. Rev. B , vol.46 , pp. 10669
    • Krajči, M.1    Hafner, J.2
  • 14
    • 33645898818 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.45.13244
    • J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.13244 45, 13244 (1992);
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 15
    • 0011236321 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 16
    • 84859087131 scopus 로고    scopus 로고
    • * in Eq.] has a consistent value. Even our high-T MD samples were constrained to have the same density as at T=0 rather than the physical zero-pressure values.
    • * in Eq.] has a consistent value. Even our high- T MD samples were constrained to have the same density as at T = 0 rather than the physical zero-pressure values.
  • 17
    • 84859097804 scopus 로고    scopus 로고
    • Fits from forces alone were insufficiently constrained, including energy differences, even with low weight, improved the fit.
    • Fits from forces alone were insufficiently constrained, including energy differences, even with low weight, improved the fit.
  • 18
    • 34249817074 scopus 로고    scopus 로고
    • ZEKRDZ 0044-2968 10.1524/zkri.2007.222.6.259
    • M. Feuerbacher, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.2007.222.6. 259 222, 259 (2007).
    • (2007) Z. Kristallogr. , vol.222 , pp. 259
    • Feuerbacher, M.1
  • 20
    • 84859016524 scopus 로고    scopus 로고
    • An alternative weighting favoring accuracy in the energies would decrease the rms deviation for the energy data points to 7.9 meV/atom, while increasing the rms deviation of the force data to 0.15 eV/.
    • An alternative weighting favoring accuracy in the energies would decrease the rms deviation for the energy data points to 7.9 meV/atom, while increasing the rms deviation of the force data to 0.15 eV/.
  • 21
    • 24244469999 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.16.2537
    • J. A. Moriarty, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.16.2537 16, 2537 (1977);
    • (1977) Phys. Rev. B , vol.16 , pp. 2537
    • Moriarty, J.A.1
  • 22
    • 24544460828 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.26.1754
    • J. A. Moriarty, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.26.1754 26, 1754 (1982).
    • (1982) Phys. Rev. B , vol.26 , pp. 1754
    • Moriarty, J.A.1
  • 23
    • 84859016528 scopus 로고    scopus 로고
    • We observed a similar agreement between the GPT and EOPP fitted potentials in the Al-Co-Ni and Al-Cu-Fe systems.
    • We observed a similar agreement between the GPT and EOPP fitted potentials in the Al-Co-Ni and Al-Cu-Fe systems.
  • 24
  • 25
    • 35949020425 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.57.2607
    • R. H. Swendsen and J. S. Wang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.57.2607 57, 2607 (1986).
    • (1986) Phys. Rev. Lett. , vol.57 , pp. 2607
    • Swendsen, R.H.1    Wang, J.S.2
  • 27
  • 29
    • 79957870624 scopus 로고    scopus 로고
    • 1478-6435 10.1080/14786435.2010.543650
    • M. Mihalkovič and C. L. Henley, Philos. Mag. 1478-6435 10.1080/14786435.2010.543650 91, 2548 (2011).
    • (2011) Philos. Mag. , vol.91 , pp. 2548
    • Mihalkovič, M.1    Henley, C.L.2
  • 30
    • 84859016526 scopus 로고    scopus 로고
    • Properly "pseudo-fivefold," as this is in a cubic crystal.
    • Properly "pseudo-fivefold," as this is in a cubic crystal.
  • 31
    • 79961110140 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.83.144202
    • H. Euchner, M. Mihalkovič, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.144202 83, 144202 (2011).
    • (2011) Phys. Rev. B , vol.83 , pp. 144202
    • Euchner, H.1    Mihalkovič, M.2
  • 32
    • 84859016527 scopus 로고    scopus 로고
    • 5.cP39 structure stable, coexisting with the cP168 structure, at T=0 K.
    • 5. cP39 structure stable, coexisting with the c P 168 structure, at T = 0 K.
  • 33
    • 84859087133 scopus 로고    scopus 로고
    • See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.85.092102 for more information regarding our model;
  • 34
    • 84859016529 scopus 로고    scopus 로고
    • e-print arXiv: 1109.6931v1 [cond-mat.mtrl-sci].
    • M. Mihalkovič and C. L. Henley, e-print arXiv: 1109.6931v1 [cond-mat.mtrl-sci].
    • Mihalkovič, M.1    Henley, C.L.2
  • 35
    • 34547336833 scopus 로고    scopus 로고
    • New icosahedral quasicrystals formed in Cu-based ternary alloys
    • DOI 10.1080/14786430701361339, PII 779721745, Proceedings of Aperiodic, 2006
    • T. Honma and T. Ishimasa, Philos. Mag. 1478-6435 10.1080/ 14786430701361339 87, 2721 (2007). (Pubitemid 47137257)
    • (2007) Philosophical Magazine , vol.87 , Issue.18-21 , pp. 2721-2726
    • Honma, T.1    Ishimasa, T.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.