UO2-PuO2的高精度分子动力学模拟：UO2中对势的比较
High-precision molecular dynamics simulation of UO2-PuO2: pair potentials comparison in UO2
摘要：
我们的系列文章致力于使用高性能图形处理器（GPU）在刚性离子和对相互作用（RIPI）近似下对混合锕系元素-氧化物（MOX）燃料进行高精度分子动力学模拟。在这第一篇文章中，10个最新的和广泛使用的原子间的对势（SPP）的评估再现的二氧化铀（UO 2）的固相性质的晶格常数，体积模量，焓和热容的温度依赖性。在从300 K到熔点的宽温度范围内以1 K的精度进行测量。最好的结果由最近的两个SPP MOX-07和Yakub-09证明，它们都在300- 3100 K的温度范围内符合推荐的热膨胀。在2500 K以上的温度下，它们比广泛使用的SPP Basak-03和Morelon-03更好地再现了实验数据。
英文摘要：
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the approximation of rigid ions and pair interactions (RIPI) using high-performance graphics processors (GPU). In this first article 10 most recent and widely used interatomic sets of pair potentials (SPP) are assessed by reproduction of solid phase properties of uranium dioxide (UO2) - temperature dependences of the lattice constant, bulk modulus, enthalpy and heat capacity. Measurements were performed with 1K accuracy in a wide temperature range from 300K up to melting points. The best results are demonstrated by two recent SPPs MOX-07 and Yakub-09, which both had been fitted to the recommended thermal expansion in the range of temperatures 300-3100K. They reproduce the experimental data better than the widely used SPPs Basak-03 and Morelon-03 at temperatures above 2500K.
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