Molecular Dynamics Study of the Structural and Mechanical Properties of Skutterudite CoSb3: Surface Effect
Molecular Dynamics Study of the Structural and Mechanical Properties of Skutterudite CoSb3: Surface Effect
复制标题
方钴矿CoSb3结构和力学性能的分子动力学研究：表面效应
DOI：
10.1007/s11664-010-1393-z
复制
发表时间：
2011-05
影响因子：
2.1
通讯作者：
Zhai, Pengcheng
中科院分区：
文献类型：
--
作者：
Yang, Xuqiu;Liu, Lisheng;Zhang, Qingjie;Zhai, Pengcheng
采用分子动力学方法模拟了室温下CoSb 3单晶的结构和力学性能。特别强调了表面效应。四个不同的边界条件被施加到代表广泛的表面原子分数。采用LAMMPS程序结合多体势。首先，进行自由弛豫以获得相应的稳定构型。观察到了原子重排和能量分布。然后，在恒定应变速率下模拟单轴拉伸变形。在此过程中的应力应变响应和结构演变进行了检查。对不同边界条件下的模拟结果进行了比较。有人发现，当单晶CoSb 3模型的尺度变得纳米级和表面原子的分数增加，机械性能变得实质上更差。尽管如此，变形机制和内在的力学性质是非常相似的。
Molecular dynamics simulations of the structural and mechanical properties of single-crystalline CoSb3have been carried out at room temperature. Special emphasis was given to the surface effect. Four different boundary conditions were applied to represent a wide range of surface-atom fractions. The LAMMPS program in conjunction with a multibody potential was employed. First, free relaxation was performed to obtain the corresponding stable configurations. The atomic rearrangements and energy distributions were observed. Then, uniaxial tensile deformation was simulated at a constant strain rate. The stress–strain responses and structural evolutions were examined during the process. Comparison of simulation results between different boundary conditions was carefully made. It was found that, when the scale of the single-crystalline CoSb3model becomes nanometric and the fraction of the surface atoms increases, the mechanical performance becomes substantially worse. Nonetheless, the deformation mechanism and intrinsic mechanical nature are very similar.
登录
查看更多内容
影响因子：
19
作者：
M. Toprak;C. Stiewe;D. Platzek;S. Williams;L. Bertini;E. Müller;C. Gatti;Yu Zhang;Michael Rowe;M Muhammed
通讯作者：
M. Toprak;C. Stiewe;D. Platzek;S. Williams;L. Bertini;E. Müller;C. Gatti;Yu Zhang;Michael Rowe;M Muhammed
影响因子：
1.6
作者：
J. Salvador;Jiong Yang;Xun Shi;Hsiu‐Wen Wang;A. Wereszczak;H. Kong;C. Uher
通讯作者：
J. Salvador;Jiong Yang;Xun Shi;Hsiu‐Wen Wang;A. Wereszczak;H. Kong;C. Uher
影响因子：
2.1
作者：
Xu-qiu Yang;A. Zhou;Lisheng Liu;Qingjie Zhang;P. Zhai
通讯作者：
Xu-qiu Yang;A. Zhou;Lisheng Liu;Qingjie Zhang;P. Zhai
影响因子：
4.1
作者：
PLIMPTON, S
通讯作者：
PLIMPTON, S
影响因子：
2.1
作者：
P. Alboni;X. Ji;Jian He;N. Gothard;J. Hubbard;T. Tritt
通讯作者：
P. Alboni;X. Ji;Jian He;N. Gothard;J. Hubbard;T. Tritt