,Molecular Dynamics Simulations of Thermal Properties of Solid Uranium Dioxide

来源 :中国物理快报(英文版) | 被引量 : 0次 | 上传用户:yuanwenrui
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
Molecular dynamics simulations are performed with the recently developed empirical interaction potential by Morelon et al. Thermodynamics properties of solid UO2 that have been assessed include melt point, density, enthalpy, heat capacity, lattice parameter variation with temperature, mean-square-displacement and diffusion coefficients of oxygen ion. The results are compared with the data in literature and it is suggested that the rigid ionic potential provides perfect results below the superionic range. The data showing thermodynamics properties will become unacceptable when the temperature is higher than 2500 K. Compared with the previous empirical potentials, the empirical potential developed by Morelon et al. improves the agreement of these data with the recommend ones.
其他文献
人类即将迈进21世纪.当此之时,图书馆面临诸多挑战和机遇.要把握主动,争得先机,就必须努力学习,大胆实践,尤其要注重图书馆学理论研究与学术交流.
Crystallization of amorphous Na is simulated by using the molecular dynamics method, and the evolutions of atomic clusters are traced by the cluster-type index
计算机科学与技术是近五十年来发展最快、影响最深远的新技术,它与各门学科之间相互结合,不断改进各门学科的研究方法,从而促进了各门学科的发展.随着网络技术的发展与普及,
Dynamic fragility of bulk metallic glass (BMG) of Zr64Cu16Ni10Al10 alloy is studied by three-point beam bending methods. The fragility parameter mfor Zr64Cu16Ni
A new hysteretic nonlinear model of quad iced bundle conductors is constructed. The bifurcation equation is obtained by applying the undetermined fundamental fr
本文介绍了江西丰城市2000多亩优Ⅰ辐26春制,采取选择最佳抽穗扬花期,实行晚春制种,根据父母本生育特性,定准播差期,按照超高产技术路线及措施,使亩产突破250公斤。 In this paper, 2000 ac
我国网络团购行业作为一个新兴行业经历了爆发和寒潮,这个特殊行业如何健康持续发展引起国内外学者的广泛关注。此次从顾客满意度的角度,采用实证调研方法探究我国团购网站的
我县自然资源丰富,有利粮棉种植,全县常年粮棉两熟面积20万亩以上。为了充分利用自然资源,进一步挖掘粮棉增产潜力,我们从1978年开始对传统的麦棉套作方式进行改革。经过试
Based on the general framework of the second order small slope approximation (SSA-II), Doppler shifts of backscattered fields from linear and nonlinear hydrodyn
多聚半乳糖醛酸酶(polygalacturonase, PG)是多种病原真菌的致病因子,是病原真菌入侵过程中分泌的第一个细胞壁降解酶。而多聚半乳糖醛酸酶抑制蛋白(Polygalaeturonase-inhib