Modeling of aging in plutonium by molecular dynamics

IF 1.5 3区物理与天体物理 Q3 INSTRUMENTS & INSTRUMENTATION

Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms Pub Date : 2003-04-01 Epub Date: 2002-12-14 DOI:10.1016/S0168-583X(02)01835-9

P. Pochet

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引用次数: 0

Abstract

The origin of aging in plutonium lies in the extra formation of defects due to self-decay of ²³⁹Pu. The modeling of the formation of these defects is achieved by molecular dynamics (MD). In this work a simple EAM potential has been used to study defects formation in fcc plutonium and a 2 keV cascade is analyzed. A large pressure wave is generated around the cascade core. In the used MD code the pressure wave is not absorbed at the box boundaries and due to the periodic boundary conditions, the use of a very large box is crucial in order to avoid interaction of the cascade with itself. More than 800 000 atoms are needed to deal with this small 2 keV cascade without any artifacts. This effect comes from the very low bulk modulus of fcc Pu. The relative long time to achieve the annealing is also connected to the bulk modulus. These results are discussed in terms of large pressure wave: alloying effects are predicted using that viewpoint.

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用分子动力学模拟钚的老化

钚老化的根源在于239Pu自衰产生的额外缺陷。这些缺陷的形成是通过分子动力学（MD）来实现的。本文用一个简单的EAM电位研究了fcc钚的缺陷形成，并对一个2 keV级联进行了分析。在叶栅堆芯周围产生较大的压力波。在使用的MD代码中，压力波在盒边界处不被吸收，并且由于周期性边界条件，为了避免级联与自身的相互作用，使用非常大的盒是至关重要的。需要超过80万个原子来处理这个没有任何伪像的2 keV级联。这种效应是由于fcc Pu的体积模量很低。实现相对较长的退火时间也与体积模量有关。从大压力波的角度对这些结果进行了讨论，并据此预测了合金化效果。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms 物理-核科学技术

CiteScore

2.80

自引率

7.70%

发文量

231

审稿时长

1.9 months

期刊介绍： Section B of Nuclear Instruments and Methods in Physics Research covers all aspects of the interaction of energetic beams with atoms, molecules and aggregate forms of matter. This includes ion beam analysis and ion beam modification of materials as well as basic data of importance for these studies. Topics of general interest include: atomic collisions in solids, particle channelling, all aspects of collision cascades, the modification of materials by energetic beams, ion implantation, irradiation - induced changes in materials, the physics and chemistry of beam interactions and the analysis of materials by all forms of energetic radiation. Modification by ion, laser and electron beams for the study of electronic materials, metals, ceramics, insulators, polymers and other important and new materials systems are included. Related studies, such as the application of ion beam analysis to biological, archaeological and geological samples as well as applications to solve problems in planetary science are also welcome. Energetic beams of interest include atomic and molecular ions, neutrons, positrons and muons, plasmas directed at surfaces, electron and photon beams, including laser treated surfaces and studies of solids by photon radiation from rotating anodes, synchrotrons, etc. In addition, the interaction between various forms of radiation and radiation-induced deposition processes are relevant.