COMPUTER-SIMULATION OF LOCAL ORDER IN CONDENSED PHASES OF SILICON
COMPUTER-SIMULATION OF LOCAL ORDER IN CONDENSED PHASES OF SILICON
复制标题
DOI：
10.1103/physrevb.31.5262
复制
发表时间：
1985-01-01
影响因子：
3.7
通讯作者：
WEBER, TA
中科院分区：
文献类型：
--
作者：
STILLINGER, FH;WEBER, TA
A model potential-energy function comprising both two-and three-atom contributions is proposed to describe interactions in solid and liquid forms of Si. Implications of this potential are then explored by molecular-dynamics computer simulation, using 216 atoms with periodic boundary conditions. Starting with the diamond-structure crystal at low temperature, heating causes spontaneous nucleation and melting. The resulting liquid structurally resembles the real Si melt. By carrying out steepest-descent mappings of system configurations onto potential-energy minima, two main conclusions emerge:(1) a temperature-independent inherent structure underlies the liquid phase, just as for ‘‘simple’’liquids with only pair interactions;(2) the Lindemann melting criterion for the crystal apparently can be supplemented by a freezing criterion for the liquid, where both involve critical values of appropriately defined mean displacements from potential minima.
