Calculated Resistances of Single Grain Boundaries in Copper
Calculated Resistances of Single Grain Boundaries in Copper
复制标题
铜中单晶界的计算电阻
DOI：
10.1103/physrevapplied.2.044007
复制
发表时间：
2014-10-16
影响因子：
4.6
通讯作者：
Guo, Hong
中科院分区：
文献类型：
--
作者：
Cesar, Mathieu;Liu, Dongping;Guo, Hong
铜晶界 (GB) 的电阻是通过全原子量子方法系统计算的。一组孪生晶界，包括相干孪生晶界，是从重合位点晶格（CSL）模型开始，通过密度泛函理论（DFT）总能量弛豫生成的。 GB 的原子结构用于构建双探针传输结，通过在格林函数形式体系内进行 DFT 进行量子传输分析。发现相干孪生晶界计算出的比电阻率与现有的实验和理论数据在数量上一致。预测了其他更复杂的晶界的电阻率和反射系数。发现界面能量密度和电阻率均与重合点的平面密度成反比。我们计算的比电阻率和反射系数与相应的 GB 平均实验量的比较揭示了样品的微观结构。
The resistance of copper grain boundaries (GBs) is calculated systematically through a full atomistic quantum approach. A set of twin GBs, including the coherent twin GB, is generated by density functional theory (DFT) total energy relaxation starting from the coincidence site lattice (CSL) model. The atomic structure of the GBs is used to construct two-probe transport junctions for quantum-transport analysis by carrying out DFTwithin the Green's function formalism. The specific resistivity calculated for the coherent twin GB is found to be quantitatively consistent with the available experimental and theoretical data. The specific resistivity and reflection coefficient of other more complex GBs are predicted. The interfacial energy density and specific resistivity are both found to inversely relate with the planar density of coincidence sites. Comparison of our calculated specific resistivities and reflection coefficients with the corresponding GB-averaged experimental quantities shines light on the microstructure of the samples.