Development of Interatomic Potential for Pb(Zr, Ti)O3 Based on Shell Model

Nihon Kikai Gakkai Ronbunshu, A Hen/Transactions of the Japan Society of Mechanical Engineers, Part A

Volumn 72, Issue 718, 2006, Pages 817-822

  Kitamura, Takayuki ^a   Umeno, Yoshitaka ^a   Shang, Fulin ^a   Shimada, Takahiro ^a   Wakahara, Kazuhito ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

ab Initio; Interatomic Potential; Mechanical Property; Molecular Dynamics; PZT; Shell Model

Indexed keywords

COMPUTER SIMULATION; ELASTIC MODULI; LATTICE CONSTANTS; LEAD COMPOUNDS; MATHEMATICAL MODELS; MECHANICAL PROPERTIES;

AB INITIO; INTERATOMIC POTENTIAL; PZT; SHELL MODEL;

CRYSTAL ATOMIC STRUCTURE;

EID: 33748331143     PISSN: 03875008     EISSN: None     Source Type: Journal    
DOI: 10.1299/kikaia.72.817     Document Type: Article

References (16)

1. Ikeda, Τ., Fundamentals of piezoelectricity, (1996), p. 20, Oxford University Press.
2. Nakamura, T. et al., Ferroelectricity involved in structural phase transitions (in Japanese), (1988), p. 169, Shoukabou.
3. Shiosaki, T., Piezoelectric Materials and Applications, (1987), p. 22, CMC.
4. Agrawal, S. et al., Dielectric tunability of BST : MgO composites prepared by using nano particles, Ferroelectrics Letters, Vol. 31, (2004), pp. 149-156.
5. Kitagawa H. et al., Molecular Dynamics for beginners (in Japanese), (1997), p. 10, Youkendou.
6. Dick, B. J. and Overhauser, A. W., Theory of the Dielectric Constants of Alkali Halide Crystals, Phys. Rev., Vol. 112, (1958), pp. 90-103.
7. Lewis, G. V. and Catlow, C. R., Potential models for ionic oxides, J. Phys.C:Solid State Phys., Vol. 18, (1985), pp. 1149-1161.
8. Lewis, G. V. and Catlow, C. R., Defect studies of doped and undoped barium titanate using computer simulation techniques, J. Phys.Chem.Solids, Vol. 47, (1986), pp. 89-97.
9. 3 based on first-principles calculations, J. Phys.:Condens.Matter, Vol. 11 (1999), pp. 9679-9690.
10. Shirane, G. et al., Dielectric Properties of Lead Zirconate, Phys.Rev., Vol. 84, (1951), pp. 476-481.
11. 3, J. Chem.Phys., Vol. 117, (2002), pp. 2699-2709.
12. Kresse, G. and Hafner, J., Ab initio molecular dynamics for liquid metals, Phys. Rev. B, Vol. 47, (1993), pp. 558-561.
13. Perdew, J. P. and Zunger, Α., Self-interaction correction to density-functional approximations for many-electron systems, Phys. Rev. B, Vol. 23, (1981), pp. 5048-5079.
14. Blöchl, P. E., Projector augmented-wave method, Phys. Rev. B, Vol. 50, (1994), pp. 17953-17979.
15. Monkhorst, H. J. and Pack, J. D., Special points for Brillouin-zone integrations, Phys. Rev. B, Vol. 13, (1976), pp. 5188-5192.
16. Gale, J. D., GULP: A computer program for the symmetry-adapted simulation of solids, J. Chem.Soc, Faraday Trans., Vol. 93, (1997), pp. 629-637.