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Shell model potential is widely applied to molecular dynamics simulations of ionic crystal, and the parameters of shell model potential function are crucial to the simulation veracity. The parameters of shell model of multi-oxide are numerous, and the optimization is a challenging task. In this paper, the sensitivity analysis is applied to find the key parameters which affect structure and properties mostly in all the shell model potential parameters of BaTiO3. Whereafter, the genetic algorithm is applied to optimize the key parameters, and the insignificant parameters are kept constant in optimization. The results show that the structures, physical properties and phase transition of BaTiO3 simulated by the optimized potential agree well with the experimental data.
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Keywords:
- shell model /
- sensitivity analysis /
- genetic algorithm
[1] 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)]
[2] Lines M E, Glass A M 1977 Principles and Applications of Ferroelectrics and Related Materials (Oxford: Clarendon Press)
[3] Han L A, Chen C L, Dong H Y, Wang J Y, Gao G M, Luo B C 2008 Acta Phys. Sin. 57 541(in Chinese) [韩立安、陈长乐、董慧迎、王建元、高国棉、罗炳成 2008 57 541]
[4] Xiang J, Wang X H 2008 Acta Phys. Sin. 57 4417(in Chinese) [向 军、王晓辉 2008 57 4417]
[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] Chen Y X, Liu B N , Ma Y, Zhou Y C 2009 Nucl. Instrum. Meth. B 267 3090
[8] Dawber M, Rabe K M, Scott J F 2005 Rev. Mod. Phys. 77 1083
[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 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 58 4085]
[12] Dick B G, Overhauser A W 1958 Phys. Rev. 112 90
[13] Thomas B S, Marks N A, Begg B D 2005 Nucl. Instr. and Meth. B 228 288
[14] Xiao S Q, Xie G F Acta Phys. Sin. 59 4808(in Chinese) [肖松青, 谢国锋 59 4808]
[15] Holland J H 1975 Adaptation in Natural and Artificial Systems. The University of Michigan Press, Ann Arbor
[16] Xu Z J, Nie Q M, Li P H 2009 Acta Phys. Sin. 58 2878 (in Chinese) [徐志君、聂青苗、李鹏华 2009 58 2878]
[17] Zhong H L, Wu F G, Yao L N 2006 Acta Phys. Sin. 55 275 (in Chinese) [钟会林、吴福根、姚立宁 2006 55 275]
[18] Chen H S, Meng F S, Li X F, Zhang S L 2009 Acta Phys. Sin. 58 887 (in Chinese) [陈宏善、孟凡顺、李向富、张素玲 2009 58 887]
[19] Li Z, Grimsditch M, Foster C M, Chan S K 1996 J. Phys.Chem. Solids 57 1433
[20] Zgonik M, Bernasconi P, Duelli M, Schlesser R, Gunter P, Garrett M H, Rytz D, Zhu Y, Wu X 1994 Phys. Rev.B 50 5941
[21] Liu D M, Xu Y C Piezoelectric and ferroelectric material and device (WuHan: Press of Huazhong University of Science and Technology)[刘梅冬,许毓春. 压电铁电材料与器件. (武汉:华中理工大学出版社)]
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[1] 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)]
[2] Lines M E, Glass A M 1977 Principles and Applications of Ferroelectrics and Related Materials (Oxford: Clarendon Press)
[3] Han L A, Chen C L, Dong H Y, Wang J Y, Gao G M, Luo B C 2008 Acta Phys. Sin. 57 541(in Chinese) [韩立安、陈长乐、董慧迎、王建元、高国棉、罗炳成 2008 57 541]
[4] Xiang J, Wang X H 2008 Acta Phys. Sin. 57 4417(in Chinese) [向 军、王晓辉 2008 57 4417]
[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] Chen Y X, Liu B N , Ma Y, Zhou Y C 2009 Nucl. Instrum. Meth. B 267 3090
[8] Dawber M, Rabe K M, Scott J F 2005 Rev. Mod. Phys. 77 1083
[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 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 58 4085]
[12] Dick B G, Overhauser A W 1958 Phys. Rev. 112 90
[13] Thomas B S, Marks N A, Begg B D 2005 Nucl. Instr. and Meth. B 228 288
[14] Xiao S Q, Xie G F Acta Phys. Sin. 59 4808(in Chinese) [肖松青, 谢国锋 59 4808]
[15] Holland J H 1975 Adaptation in Natural and Artificial Systems. The University of Michigan Press, Ann Arbor
[16] Xu Z J, Nie Q M, Li P H 2009 Acta Phys. Sin. 58 2878 (in Chinese) [徐志君、聂青苗、李鹏华 2009 58 2878]
[17] Zhong H L, Wu F G, Yao L N 2006 Acta Phys. Sin. 55 275 (in Chinese) [钟会林、吴福根、姚立宁 2006 55 275]
[18] Chen H S, Meng F S, Li X F, Zhang S L 2009 Acta Phys. Sin. 58 887 (in Chinese) [陈宏善、孟凡顺、李向富、张素玲 2009 58 887]
[19] Li Z, Grimsditch M, Foster C M, Chan S K 1996 J. Phys.Chem. Solids 57 1433
[20] Zgonik M, Bernasconi P, Duelli M, Schlesser R, Gunter P, Garrett M H, Rytz D, Zhu Y, Wu X 1994 Phys. Rev.B 50 5941
[21] Liu D M, Xu Y C Piezoelectric and ferroelectric material and device (WuHan: Press of Huazhong University of Science and Technology)[刘梅冬,许毓春. 压电铁电材料与器件. (武汉:华中理工大学出版社)]
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