第一性原理拟合氦钛两体作用势  

Simulation of Helium-Titanium Interaction Potential With First Principles

作　　者：吴仲成[1] 彭述明[1] 孙铁英[1] 杨茂年[1] 刘琼[1] 

机构地区：[1]中国工程物理研究院核物理与化学研究所,四川绵阳621900

出　　处：《原子能科学技术》2005年第6期492-494,共3页Atomic Energy Science and Technology

摘　　要：分子动力学研究氦钛两体相互作用涉及3种体系势能函数的表述。文章讨论其中氦氦相互作用势及氦钛相互作用势,分析不同势能函数形式描述氦与金属作用势的区别。Lennard-Jones势较好描述分子晶体特别是惰性固体之间的作用势,在金属钛与氦原子之间的相互作用时,在小于平衡位置的条件下,Born-Mayer势的排斥势太强,未较好反映实际氦钛原子作用,而采用量子化学第一性原理的方法,并结合相关的实验参数拟合氦钛两体相互作用势在近程作用上存在明显的优势。There are three kinds of potential functions in the interaction between helium and titanium. The two potentials of helium with helium and helium with titanium are discussed, and the difference based on different potentials functions is also analyzed. Lennard-Jones potentials have been used widely in modeling rare-gas and molecular crystals. Born-Mayer potential is so strong within the position of equilibrium for interaction between helium and titanium. By the ab initio method combined with the experimental data, the interaction potential of helium with titanium is fitted. It shows obvious advantage to express the interaction of short range.

关 键 词：分子动力学 势能函数 量子化学第一性原理 

分 类 号：O481[理学—固体物理]