Validation of potential models for Li2O in classical molecular dynamics simulation
Validation of potential models for Li2O in classical molecular dynamics simulation
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DOI：
10.1016/j.jnucmat.2007.03.139
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发表时间：
2007-08-01
影响因子：
3.1
通讯作者：
Weber, William J.
中科院分区：
文献类型：
--
作者：
Oda, Takuji;Oya, Yasuhisa;Weber, William J.
通过分子静态和动力学模拟，对Li2O的四种Buckingham型成对势模型进行了评估。在静态模拟中，所有模型提供了可接受的协议与实验值和从头计算结果的结晶性能。此外，在动力学模拟中实现了超离子相变。然而，Li扩散率和晶格膨胀没有充分地再现在同一时间由任何模型。在未来的辐射模拟中使用这些模型时，应考虑这些特征，以减少结果对模型的依赖性。(c)2007 Elsevier B.V.保留所有权利。
Four Buckingham-type pairwise potential models for Li2O were assessed by molecular static and dynamics simulations. In the static simulation, all models afforded acceptable agreement with experimental values and ab initio calculation results for the crystalline properties. Moreover, the superionic phase transition was realized in the dynamics simulation. However, the Li diffusivity and the lattice expansion were not adequately reproduced at the same time by any model. When using these models in future radiation simulation, these features should be taken into account, in order to reduce the model dependency of the results. (c) 2007 Elsevier B.V. All rights reserved.