Energy conserving orientational force for determining grain boundary mobility
Energy conserving orientational force for determining grain boundary mobility
复制标题
用于确定晶界迁移率的节能取向力
DOI：
10.1088/0965-0393/23/2/025007
复制
发表时间：
2015
影响因子：
1.8
通讯作者：
V. Mohles
中科院分区：
文献类型：
--
作者：
F. Ulomek;C. O’Brien;S. Foiles;V. Mohles
目前的实验方法不能确定大取向差相空间中平坦晶界的迁移率。我们发现，通过模拟来实现这一壮举的合成驱动力方法在数值精度方面存在不足。我们引入了一种新的合成驱动力方法，定义了一种新的方式来区分晶体取向。与前一种方法相比，这具有在模拟期间正确保存能量的优点，因此更可靠。这也导致所施加的能量差与热力学自由能的更接近的匹配。这减少了对每个原子施加的能量进行模拟后校正以得到驱动压力的必要性。我们比较新提出的版本，旧的两个晶界，并研究模拟参数对所得的迁移率值的影响。对于未来的模拟使用合成晶界驱动力，我们建议使用这个新提出的版本比以前的方法。
Current experimental methods are not able to determine the mobility of flat grain boundaries across the large misorientation phase space. We find that the synthetic driving force method proposed to achieve this feat by simulation has a deficiency concerning numerical accuracy. We introduce a new synthetic driving force method by defining a new way to differentiate between crystal orientations. In contrast to the former method, this has the advantage that energy is correctly preserved during the simulation and is thus more reliable. This also results in a closer match of the applied energy difference to the thermodynamic free energy. This reduces the necessity of a post-simulation correction of the applied energy per atom to resulting driving pressure. We compare the newly proposed version to the old one for two grain boundaries and investigate the influence of simulation parameters on the resulting mobility values. For future simulations using a synthetic grain boundary driving force, we recommend using this newly proposed version over previous methods.
Zn 中晶界的迁移
影响因子：
9.4
作者：
Chr. Günster;D. A. Molodov;G. Gottstein
通讯作者：
G. Gottstein