| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To efficiently reproduce a structural change of a material having a complicated composition consisting of mixed multiple elements, involving the re-combination of covalent bonds, in large-scale molecular dynamics simulations using at least a few thousands of atomic groups or more. <P>SOLUTION: Considering an atomic model having a degree of internal freedom serving to determine covalently bonded portions, the motion of an expansion dynamic system combining atomic nucleus coordinates and the degree of internal freedom is calculated in a classic molecular dynamics method to express the smooth re-linkage of bonds. The development of direction-dependent attractive interaction such as covalent bond is limited between desired atoms in this method, thereby removing undesired extra interaction leading to conventional problems and greatly reducing interference between multi-body interaction terms. Thus, the determination of a potential constant of the multi-body interaction term is greatly simplified and the potential constant of a complicated system in which multiple elements are mixed can be prepared. The large-scale molecular simulation of a chemical change involving the re-combination of the covalent bonds, which is not allowed in a conventional method, is allowed in the multiple element mixed system. <P>COPYRIGHT: (C)2006,JPO&NCIPI</p> |
