Simulations of domain pattern in lead-titanate by molecular dynamics simulations aided q-state Potts model
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- 作者：Amir Reza Ansari Dezfoli ; Shih-kang Lin ; Wen-Dung Hsu ; wendung@mail.ncku.edu.tw" class="auth_mail" title="E-mail the corresponding author
- 关键词：PbTiO3 ; Molecular dynamics simulations ; Potts model ; Domain ; Ferroelectric
- 刊名：Computational Materials Science
- 出版年：2015
- 出版时间：December 2015
- 年：2015
- 卷：110
- 期：Complete
- 页码：221-226
- 全文大小：1853 K
文摘
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Combining MD simulations with modified q-state Potts model to simulate PbTiO3.
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New scheme can explicitly study the temperature and coupling energy.
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Effect of buffer and external strain may be modeled by adjusting coupling energy.