轴向拉伸对Ni纳米线结构和稳定性的影响
Effects of Axis direction Extension on Structures and Stabilities of Ni Nanowires
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摘要: 采用推广模拟退火算法和SuttonChen势， 选取fcc111结构的Ni纳米线为初始构型， 研究了轴向拉伸对Ni纳米线的结构和稳定性的影响。 研究结果表明： 拉伸程度的大小对Ni纳米线的结构和稳定性有很大的影响； 随着拉伸强度的变化， 纳米线结构分别为fcc111结构、 (6， 0)型管＋中心柱状结构（又为螺旋结构）、 (6， 3) 型管＋中心柱状结构、 fcc110结构、 过渡结构（为规则结构）和缺陷结构； 从结合能分布来看， 结合能先减小， 再增大， 结合能最小时对应最稳定结构 (6， 0) 型管＋中心柱状结构（又为螺旋结构）。
Atomic structures and stabilities of Ni nanowires are studied by using the generalized simulated annealing method with SuttonChen potential. The initial structure is facecentered cubic 111 structure. The result shows that the length of the supercell strongly affects the structures and stabilities of Ni nanowires. fcc 111 structure， (6， 0)， (6， 3) nanowires， fcc110， transition structure and defect structure are found for different wire lengths. And from the analyses of the binding energy， it is found that (6， 0) nanowires (helical structure) is the most stable form.Abstract: Atomic structures and stabilities of Ni nanowires are studied by using the generalized simulated annealing method with SuttonChen potential. The initial structure is facecentered cubic 111 structure. The result shows that the length of the supercell strongly affects the structures and stabilities of Ni nanowires. fcc 111 structure， (6， 0)， (6， 3) nanowires， fcc110， transition structure and defect structure are found for different wire lengths. And from the analyses of the binding energy， it is found that (6， 0) nanowires (helical structure) is the most stable form.
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