Energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron.
Energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron.
复制标题
α-铁中空位和自填隙原子与晶界相互作用的能量和动力学数据集
DOI：
10.1016/j.dib.2016.03.052
复制
发表时间：
2016-06
期刊：
影响因子：
1.2
通讯作者：
Wang Z
中科院分区：
文献类型：
--
作者：
Li X;Liu W;Xu Y;Liu CS;Pan BC;Liang Y;Fang QF;Chen JL;Luo GN;Lu GH;Wang Z
我们提供的数据集的空位（间隙）的形成能，偏析能，扩散势垒，空位间隙湮没势垒附近的晶界（GB）的BCC铁，也相应的交互范围。给出了不同尺度下体相、晶界附近和晶界处的空位-间隙湮没机制。
We provide the dataset of the vacancy (interstitial) formation energy, segregation energy, diffusion barrier, vacancy-interstitial annihilation barrier near the grain boundary (GB) in bcc-iron and also the corresponding interactive range. The vacancy-interstitial annihilation mechanisms in the bulk, near the GB and at the GB at across scales were given.