Molecular Dynamics Simulations Based on Plastic Crystal Model with Introducing United Atom Scheme Demonstrated for Zr2Ni Metallic Glass
Molecular Dynamics Simulations Based on Plastic Crystal Model with Introducing United Atom Scheme Demonstrated for Zr2Ni Metallic Glass
复制标题
基于塑性晶体模型并引入联合原子方案的分子动力学模拟 Zr2Ni 金属玻璃
DOI：
10.4028/www.scientific.net/msf.706-709.1337
复制
发表时间：
2012
期刊：
影响因子：
--
通讯作者：
A. Inoue
中科院分区：
文献类型：
--
作者：
A. Takeuchi;A. Inoue
参考亚稳Zr2Ni相的晶体学特征，对Zr2Ni合金进行了分子动力学（MD）模拟。模拟方法与我们之前的研究相同，称为塑性晶体模型（PCM），其中包括金属间化合物的晶体学操作，根据假设簇围绕其重心的随机旋转和随后的低温退火。在MD-PCM的基础上，本研究考虑了一种称为联合原子格式（UAS）的额外改进，用于假想团簇中原子的运动。在MD-PCM-UAS中，对团簇中的原子键进行了德雷丁电位赋值，而对其他原子对进行了广义嵌入原子法赋值。MD-PCM-UAS的模拟结果显示其具有类液体结构。然而，退火没有引起随后的结构松弛，这与MD- pcm和传统MD模拟的结果不同。基于MD-PCM-UAS对包含团簇和胶原子的纳米结构进行了进一步的模拟，得到了与实验数据最吻合的模拟结果。
Molecular dynamics (MD) simulations were performed for a Zr2Ni alloy by referring to crystallographic features of a metastable Zr2Ni phase. Simulation method was identical to our previous studies named plastic crystal model (PCM), which includes crystallographic operations for an intermetallic compound in terms of the random rotations of hypothetical clusters around their center of gravity and subsequent annealing at a low temperature. On the basis of MD-PCM, the present study considers an additional refinement named united atom scheme (UAS) on the motions of atoms in the hypothetical clusters. In MD-PCM-UAS, Dreiding potential was assigned for atomic bonds in a cluster whereas Generalized Embedded Atom Method potential for the other atomic pairs. The simulation results by MD-PCM-UAS yield a liquid-like structure. However, annealing did not cause subsequent structural relaxation, which differs from the results by MD-PCM and conventional MD simulations. Further simulations based on MD-PCM-UAS were performed for a nanostructure comprising clusters and glue atoms, leading to the best fit with the experimental data.
影响因子：
8.6
作者：
Ichitsubo, T;Matsubara, E;Anazawa, K
通讯作者：
Anazawa, K
亚稳立方Zr_2Ni结构中团簇的随机旋转和随后的退火形成的非晶结构
DOI：
--
发表时间：
2008
期刊：
Intrmetallics 16(in press)
影响因子：
--
作者：
Suzuki;H.;Hirokazu Kikuchi;A. Takeuchi
通讯作者：
A. Takeuchi
影响因子：
--
作者：
MAYO, SL;OLAFSON, BD;GODDARD, WA
通讯作者：
GODDARD, WA