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Modification of a shell model for the study of the radiation effects in BaTiO3
Yuxiang Chen,Bainian Liu,Ying Ma * #,Yichun Zhou
Faculty of Materials, Optoelectronics and Physics
*Correspondence author
#Submitted by
Subject:
Funding: 国家自然科学基金,湖南生教育厅,教育部留学回国启动经费(No.10702059,07B074,)
Opened online: 3 November 2008
Accepted by: none
Citation: Yuxiang Chen,Bainian Liu,Ying Ma.Modification of a shell model for the study of the radiation effects in BaTiO3 [OL]. [ 3 November 2008] http://en.paper.edu.cn/en_releasepaper/content/25359
 
 
In order to study the radiation effects in BaTiO3 ferroelectric crystal, a previously developed shell model is modified. The modifications include adding the ZBL universal potentials at short distances and distance-dependent spring constants for core-shell interactions. The phase transition sequences in BaTiO3 were correctly reproduced using molecular dynamics simulations with this modified shell model. Also, the calculated Frenkel pair formation energies agree well with results obtained by first principles calculations, which suggests that this model is suitable for the simulation of the radiation effects in BaTiO3. The dependence of polarization on the number of oxygen vacancies was also studied.
Keywords:shell model; BaTiO3 ferroelectric crystal; Frenkel pair;
 
 
 

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