Computer simulation of SIA migration in bcc and hcp metals
Computer simulation of SIA migration in bcc and hcp metals
复制标题
SIA 在 bcc 和 hcp 金属中迁移的计算机模拟
DOI：
10.1016/s0022-3115(99)00182-8
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发表时间：
2000
影响因子：
3.1
通讯作者：
E. Savino
中科院分区：
文献类型：
--
作者：
R. Pasianot;A. M. Monti;G. Simonelli;E. Savino
对Fe、Mo（bcc）和Zr（hcp）模型中的自间隙扩散机制进行了分子静力学和动力学研究。采用作者提出的嵌入原子方法型原子间相互作用势。分子动力学模拟进行了恒定的能量和体积为不同的温度。缺陷扩散系数的计算和迁移跳跃，低和相对较高的温度，定性地确定通过简单的可视化技术。crowdion型晶体的相关性在hcp和bcc结构中都得到了证实。高度非Arrhenius行为预测的Zr中的基底扩散。此外，动态计算的迁移能量的结果大约是使用静态技术计算的值的一半。这指出了在适度复杂的缺陷和/或能垒结构的条件下直接应用过渡态理论的困难。
A Molecular statics and dynamics study of self-interstitial diffusion mechanisms in model Fe, Mo (bcc) and Zr (hcp) is performed. Embedded-atom-method type interatomic potentials developed by the present authors are employed. Molecular dynamics simulations are carried out at constant energy and volume for different temperatures. Defect diffusion coefficients are computed and the migration jumps at both, low and relatively high temperatures, are qualitatively identified by simple visualization techniques. The relevance of crowdion-type interstitials is demonstrated in both hcp and bcc structures. Highly non-Arrhenius behavior is predicted for the basal diffusion in Zr. Also, the dynamically computed migration energies result roughly in half of the values computed using static techniques. This points to the difficulties of a straight application of Transition State Theory under conditions of moderately complex defect and/or energy barrier structures.