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Citation: WANG Hai-Long, WANG Xiu-Xi, WANG Yu, LIANG Hai-Yi. Molecular Dynamics Simulations of Low Index Surfaces Melting Behaviors for Metal Cu[J]. Acta Physico-Chimica Sinica, ;2006, 22(11): 1367-1371. doi: 10.3866/PKU.WHXB20061112 shu

Molecular Dynamics Simulations of Low Index Surfaces Melting Behaviors for Metal Cu

1.
Key Laboratory of Mechanical Behavior and Design of Materials, Chinese Academy of Sciences, University of Science and Technology of China, Hefei 230026, P. R. China

Received Date: 29 May 2006
Available Online: 6 November 2006

Molecular dynamics simulations of low index direction surfaces in melting processes at different temperatures were performed for metal Cu. The variation of the structure in the system and the movement of the interface position between solid and liquid during surface melting process were observed. The interaction between atoms in the system was calculated by adopting the embedded atom potential proposed by Mishin. The order in the stability follows the same order as in the packing density: (110), (100) and (111). The solid-liquid interface remains unchanged during the surface melting process around temperature 1360～1380 K which coincides well with the experiment datum 1358 K. The kinetic coefficient is defined as the ratio of the interface velocity to undercooling. The values of kinetic coefficient for low interface (100), (110), (111) are anisotropic: k100=39 cm•s−1•K−1, k110=29 cm•s−1•K−1, k111=20 cm•s−1•K−1. The relationship between the kinetic coeficients in directions (100) and (110) agrees well with the collision-limited theory, however the kinetic coefficient of direction (111) is 4 times less than the theoretical limit.
- Thermal melting point;Kinetic coefficient;Anisotropy;Molecular dynamics;Embedded atom potential
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