材料科学
金属间化合物
氙气
原子间势
嵌入原子模型
钼
三元运算
热膨胀
热力学
晶格常数
密度泛函理论
格子(音乐)
Atom(片上系统)
原子物理学
分子动力学
计算化学
冶金
物理
化学
衍射
嵌入式系统
声学
光学
程序设计语言
计算机科学
合金
作者
Daria Smirnova,A. Yu. Kuksin,Sergey N. Starikov,Vladimir Stegailov,Z. Insepov,J. Rest,Abdellatif M. Yacout
标识
DOI:10.1088/0965-0393/21/3/035011
摘要
A new interatomic potential for a uranium–molybdenum system with xenon is developed in the framework of an embedded atom model using a force-matching technique and a dataset of ab initio atomic forces. The verification of the potential proves that it is suitable for the investigation of various compounds existing in the system as well as for simulation of pure elements: U, Mo and Xe. Computed lattice constants, thermal expansion coefficients, elastic properties and melting temperatures of U, Mo and Xe are consistent with the experimentally measured values. The energies of the point defect formation in pure U and Mo are proved to be comparable to the density-functional theory calculations. We compare this new U–Mo–Xe potential with the previously developed U and Mo–Xe potentials. A comparative study between the different potential functions is provided. The key purpose of the new model is to study the atomistic processes of defect evolution taking place in the U–Mo nuclear fuel. Here we use the potential to simulate bcc alloys containing 10 wt% of intermetallic Mo and U2Mo.
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