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首页> 外文期刊>Journal of Nuclear Materials: Materials Aspects of Fission and Fusion >Influence of the interatomic potentials on molecular dynamics simulations of displacement cascades
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Influence of the interatomic potentials on molecular dynamics simulations of displacement cascades

机译：原子间电势对位移级联分子动力学模拟的影响

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Molecular dynamics (MD) is a powerful tool to study the displacement cascades initiated by the neutrons when they interact with matter. Key components of this technique are the interatomic potentials which model the binding of the different constitutive atoms. There exist many interatomic potentials dedicated to alpha-Fe and we have tested three of them for the study of radiation damage. We have found that the primary damage is potential sensitive. From our study, it appears that some characteristics of the potentials, not always considered, can be correlated to the type of damage produced by displacement cascades. The repulsive part of the potential has a strong influence on the cascade morphology. Moreover, equilibrium properties such as the atoms mean square displacements, the vacancy migration and vacancy-vacancy binding energies also appear to have some influence and should be investigated carefully when simulating radiation damage. It is therefore very important to use extreme care when trying to obtain quantitative results from MD simulations. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 59]
机译：分子动力学（MD）是研究中子与物质相互作用时由中子引发的位移级联的有力工具。这项技术的关键组成部分是模拟不同组成原子结合的原子间电势。存在着许多专门针对α-Fe的原子间电势，我们已经测试了其中三个电势来研究辐射损伤。我们发现主要损坏是潜在敏感的。从我们的研究看来，并非总是考虑到的电位的某些特征可以与位移级联产生的损伤类型相关。势的排斥部分对级联形态有很大的影响。此外，原子的均方位移，空位迁移和空位-空位结合能等平衡性质也似乎会产生一些影响，在模拟辐射损伤时应仔细研究。因此，在尝试从MD模拟获得定量结果时要格外小心，这一点非常重要。 （C）2000 Elsevier Science B.V.保留所有权利。 [参考：59]

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