Optimization Algorithm in the Simulation of Ceramic Grain Growth

Optimization Algorithm was developed for the simula ti on of ceramic grain growth at atomistic scale. Based on the coordination informa tion of different atoms, a structure of trident tree was applied to save large q uantities data, so as to solve the problems of large data information and long r unning time. For every atom a binary tree was firstly formed according to the X coordination of atom. If the values of X coordination were the same, the middle sub-tree of first layer formed then a binary tree according to the Y coordinati on of atom. If the values of Y coordination were also the same, the middle sub- tree of second layer formed then a binary tree according to the Z coordination o f atom. In this way the speed of whole program is enhanced obviously. In order t o reduce memory, in this structure only need to store the exterior atoms’ infor mation, an integer is used to store the interior atoms’ information. If other a toms take up an atom’s all adjacent positions, this atom will be deleted in the data structure, for all the adjacent positions’ atoms, the integer’s relative bit will be set 1 to denote that there is an atom in this position but not be s tored in the trident tree. When an outside atom is deleted, for all the bits tha t are set 1,an atom will be added to the trident tree as an outside atom for the relative positions. And for this new added atom, the integer’s relative bi t of all the adjacent position’s atoms should be set 0 to denote that there is no interior atom in this position. In this way, if there are n 3 atoms, onl y need to store 6n 2 quantity’s atoms’ information. Large quantity of mem ory space can then be saved.

Optimization Algorithm was developed for the simula ti on of ceramic grain growth at atomistic scale. Based on the coordination informa tion of different atoms, a structure of trident tree was applied to save large q uantities data, so as to solve the problems of large data information and long r unning time. For every atom a binary tree was firstly formed according to the X coordination of atom. If the values of X coordination were the same, the middle sub-tree of first layer formed then a binary tree ac...