Atomistic simulation of the effect of temperature and pressure on the [001] symmetric tilt grain boundaries of MgO
Atomistic simulation of the effect of temperature and pressure on the [001] symmetric tilt grain boundaries of MgO
复制标题
温度和压力对 MgO [001] 对称倾斜晶界影响的原子模拟
DOI：
10.1080/01418619608242151
复制
发表时间：
1996
影响因子：
1.6
通讯作者：
S. C. Parker
中科院分区：
文献类型：
--
作者：
D. Harris;G. Watson;S. C. Parker
摘要 计算机模拟已用于对 MgO 的一系列晶界进行建模。这项工作的目的是建立一个生成晶界的程序，并计算高压和高温对与这些晶界相关的结构、能量和最终扩散率的影响。模拟预测，高达 1200K 的温度对结构和能量几乎没有影响，而高达 40 GPa 的压力则有很大影响，导致形成的自由能随着所研究的所有晶界的压力而增加。此外，(310)、(410)和(510)晶界经历结构变化以最小化晶界的膨胀。在（410）和（510）晶界的情况下，当压力释放时，这种结构变化被发现是不可逆的。
Abstract Computer simulation has been used to model a series of grain boundaries of MgO. The aim of the work is to establish a procedure for generating grain boundaries and to calculate the effect of high pressures and temperatures upon the structure, energies and ultimately diffusivities associated with these boundaries. The simulations predict that temperatures up to 1200K have little effect upon the structure and energies, whereas pressures of up to 40 GPa have a large effect, causing the free energy of formation to increase with pressure for all the grain boundaries studied. In addition the (310), (410) and (510) grain boundaries undergo structural changes to minimize the dilation of the grain boundary. In the case of the (410) and (510) grain boundaries this structure change is found to be irreversible when the pressure is released.
影响因子：
16.6
作者：
D. L. Anderson
通讯作者：
D. L. Anderson