Molecular dynamics simulation of displacement cascades in α-Fe:: A critical review
Molecular dynamics simulation of displacement cascades in α-Fe:: A critical review
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DOI：
10.1016/j.jnucmat.2006.02.023
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发表时间：
2006-06-01
影响因子：
3.1
通讯作者：
Malerba, L.
中科院分区：
文献类型：
--
作者：
Malerba, L.
十多年前，Calder和Bacon发表了第一篇关于使用多体势对α-Fe中的位移级联进行分子动力学（MD）模拟的论文[J. Nud. Mater. 207（1993）25]。从那时起，大量的文献数据已经产生的主题，使用不同的原子间势。在这篇综述中，大多数文献中的可用数据进行了比较，以讨论它们在多大程度上是一致的。据发现，虽然弗伦克尔对级联能量的数量与大多数潜在的基本上是相同的，产生的缺陷生产效率与实验估计一致，存在差异的点缺陷聚集分数。在自间隙原子（SIA）的情况下，用于定义集群的标准是主要负责的差异，但差异也存在作为不同的原子间势的结果。公布的关于各类空缺的数据太少，无法得出明确的结论。现有的差异并不以任何明确的方式与原子间势给出的点缺陷及其迁移率的描述相关。(c)2006 Elsevier B. V.保留所有权利。
Little more than 10 years ago the first paper on molecular dynamics (MD) simulation of displacement cascades in alpha-Fe using a many-body potential was published by Calder and Bacon [J. Nud. Mater. 207 (1993) 25]. Since then, a large body of literature data has been produced on the subject using different interatomic potentials. In this review, most of the available data from the literature are compared in order to discuss to what extent they are consistent. It is found that, while the number of Frenkel pairs versus cascade energy is essentially the same for most potentials, yielding a defect production efficiency in agreement with experimental estimates, differences exist concerning the point-defect clustered fractions. In the case of self-interstitial atoms (SIA), the criterion used to define clusters is largely responsible for the discrepancies, but differences also exist as a consequence of the different interatomic potentials. Too few data have been published concerning vacancy clusters to draw definitive conclusions. The existing differences do not correlate in any explicit way with the description that the interatomic potential gives of point-defects and their mobility. (c) 2006 Elsevier B.V. All rights reserved.