Interatomic Potentials for NiZr Alloys from Experimental and Ab initio Calculations

来源 :Chemical Research in Chinese Universities | 被引量 : 0次 | 上传用户:pplhome
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
We applied an approach to the development of many-body interatomic potentials for NiZr alloys,gaining an improved accuracy and reliability.The functional form of the potential is that of the embedded method,but it has been improved as follows. (1) The database used for the development of the potential includes both experimental data and a large set of energies of different structures of the alloys generated by Fab initio calculations. (2) The optimum parametrization of the potential for the given database is obtained by fitting. Using this approach we developed reliable interatomic potentials for Ni and Zr. The potential accurately reproduces basic equilibrium properties of the alloys. We applied an approach to the development of many-body interatomic potentials for NiZr alloys, gaining an improved accuracy and reliability. The functional form of the potential is that of the embedded method, but it has been improved as follows. (1) The database used for the development of the potential includes both experimental data and a large set of energies of different structures of the alloys generated by Fab initio calculations. (2) The optimum parametrization of the potential for the given database is obtained by fitting. Using this approach we developed reliable interatomic potentials for Ni and Zr. The potential accurately reproduces the basic equilibrium properties of the alloys.
其他文献
市场营销是指企业为了达成期望的交易水平而发生的各种行为的总和,其任务在于通过有效的管理调节需求的水平和结构、需求的时间以及需求的性质,使之在某种程度上有助于实现
大佛寺水库是泾河上的控制性枢纽工程。坝高62公尺,总库容15.8亿公方,控制流域面积91%。工程完成后,可以灌溉渭北平原286万亩农田,发电2万瓩。这一工程的设计,是由黄委会勘测
“水利水电技术”1963年第10期发表了朱伯芳同志的“对宽缝重力坝的重新评价”一文(以下简称“朱文”),诚如编者按语所说,这个问题关系重大。因此作者想谈谈自己的看法与大
词语活用和词类活用是比较相似的概念。本文拟从研究对象的不同、研究范围的不同、研究现状的不同来阐述这两个概念之间的区别。 The use of words and the use of words ar
A capillary electrophoresis (CE) method has been firstly used for the separation of the therapeutically important xanthones from Securidaca inappendiculata. Th
我国在集体林区推行新一轮林权改革政策,以期通过明晰产权、放活经营、规范流转等措施提高林农的积极性、促进森林资源的增长。本文以集体林区森林资源为研究对象,通过量化林
电视文献纪录片《红旗漫卷西风——红军长征在四川》以党史、战史为基础,以中央红军和红二、红四方面军长征在四川的历程为脉络,沿三大主力红军在四川的长征行军路线,实地实
Transesterification reaction of lactose with divinyladipate in pyridine catalyzed by an alkaline protease from Bacillus subtilis at 50C for 3 days gave 6-O-viny
增大水轮机转轮的比速可以降低电站设备和厂房的造价,但增加比速也会增大尾水管中的能量损失,除非按比例加长尾水管,否则这种损失往往会超过增大比速而可能节省的费用。尾水