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An effective interatomic potential is crucial for molecular dynamics simulations. In this paper, a more effective optimization method for potential parameters is proposed. Sensitivity analysis is used to find the key parameters affecting the structure and properties most in all the potential parameters. The secondary parameters are ignored, and the dimension of the optimization is reduced. The genetic algorithm is adopted to optimize the key parameters. The results show that the structure and physical properties of BaTiO3 and SrTiO3 simulated by the optimized potential are more close to experimental data.
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Keywords:
- perovskite /
- potential parameters /
- sensitivity analysis /
- genetic algorithm
[1] Lines M E, Glass A M 1977 Principles and Applications of Ferroelectrics and Related Materials (Oxford: Clarendon Press)
[2] Zhong W L 2000 Physics of Ferroelectrics (Beijing: Science Press) (in Chinese)[钟维烈 2000 铁电物理学 (北京:科学出版社)]
[3] Xiang J, Wang X H 2008 Acta Phys. Sin. 57 4417(in Chinese) [向 军、王晓辉 2008 物理学报 57 4417]
[4] Han L A, Chen C L, Dong H Y, Wang J Y, Gao G M, Luo B C 2008 Acta Phys. Sin. 57 0541(in Chinese) [韩立安、陈长乐、董慧迎、王建元、高国棉、罗炳成 2008 物理学报 57 0541]
[5] Tinte S, Stachiotti M G, Phillpot S R, Sepliarsky M, Wolf D, Migoni R L 2004 J. Phys. : Condens. Matter. 16 3495
[6] Sepliarsky M, Asthagiri A, Phillpot S R, Stachiotti M G, Migoni R L 2005 Curr. Opin. Solid State Mater. Sci. 9 107
[7] Wunderlich W, Fujimoto M, Ohsato H 2000 Thin Solid Films 375 9
[8] Thomas B S, Marks N A, Begg B D 2005 Nucl. Instr. Meth. B 228 288
[9] Frenkel D, Smit B 2002 Understanding Molecular Simulation: from Algorithms to Applications (New York: Academic Press)
[10] Feng S X, Li B H, Jin Q H, Guo Z Y, Ding D T 2000 Acta Phys. Sin. 49 2433 (in Chinese) [冯少新、李宝会、金庆华、 郭振亚、 丁大同 2000 物理学报 49 2433] 〖11] Chen Y X, Xie G F, Ma Y, Zhou Y C 2009 Acta Phys. Sin. 58 4085 (in Chinese) [陈育祥、谢国锋、马 颖、 周益春 2009 物理学报 58 4085]
[11] Julian D G, Andrew L R 2003 Mol. Sim. 29 291
[12] Saltelli A, Chan K, Scott E M 2000 Sensitivity Analysis (Chichester: John Wiley and Sons)p96
[13] Hellwege K H, Hellwege A M 1969 Ferroelectrics and Related Substances, New Series, Vol. 3 (Berlin: Landolt-Bornstein, Springer Verlag)p39
[14] Bell R O, Rupprecht G 1963 Phys. Rev. 129 90
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[1] Lines M E, Glass A M 1977 Principles and Applications of Ferroelectrics and Related Materials (Oxford: Clarendon Press)
[2] Zhong W L 2000 Physics of Ferroelectrics (Beijing: Science Press) (in Chinese)[钟维烈 2000 铁电物理学 (北京:科学出版社)]
[3] Xiang J, Wang X H 2008 Acta Phys. Sin. 57 4417(in Chinese) [向 军、王晓辉 2008 物理学报 57 4417]
[4] Han L A, Chen C L, Dong H Y, Wang J Y, Gao G M, Luo B C 2008 Acta Phys. Sin. 57 0541(in Chinese) [韩立安、陈长乐、董慧迎、王建元、高国棉、罗炳成 2008 物理学报 57 0541]
[5] Tinte S, Stachiotti M G, Phillpot S R, Sepliarsky M, Wolf D, Migoni R L 2004 J. Phys. : Condens. Matter. 16 3495
[6] Sepliarsky M, Asthagiri A, Phillpot S R, Stachiotti M G, Migoni R L 2005 Curr. Opin. Solid State Mater. Sci. 9 107
[7] Wunderlich W, Fujimoto M, Ohsato H 2000 Thin Solid Films 375 9
[8] Thomas B S, Marks N A, Begg B D 2005 Nucl. Instr. Meth. B 228 288
[9] Frenkel D, Smit B 2002 Understanding Molecular Simulation: from Algorithms to Applications (New York: Academic Press)
[10] Feng S X, Li B H, Jin Q H, Guo Z Y, Ding D T 2000 Acta Phys. Sin. 49 2433 (in Chinese) [冯少新、李宝会、金庆华、 郭振亚、 丁大同 2000 物理学报 49 2433] 〖11] Chen Y X, Xie G F, Ma Y, Zhou Y C 2009 Acta Phys. Sin. 58 4085 (in Chinese) [陈育祥、谢国锋、马 颖、 周益春 2009 物理学报 58 4085]
[11] Julian D G, Andrew L R 2003 Mol. Sim. 29 291
[12] Saltelli A, Chan K, Scott E M 2000 Sensitivity Analysis (Chichester: John Wiley and Sons)p96
[13] Hellwege K H, Hellwege A M 1969 Ferroelectrics and Related Substances, New Series, Vol. 3 (Berlin: Landolt-Bornstein, Springer Verlag)p39
[14] Bell R O, Rupprecht G 1963 Phys. Rev. 129 90
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