Grain boundary properties of elemental metals
Grain boundary properties of elemental metals
复制标题
元素金属的晶界性质
DOI：
10.1016/j.actamat.2019.12.030
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发表时间：
2019-07
期刊：
影响因子：
9.4
通讯作者：
Huijin Zheng;Xiang-Guo Li;Richard Tran;Chi Chen;M. Horton;Donny Winston;K. Persson;S. Ong
中科院分区：
文献类型：
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作者：
Huijin Zheng;Xiang-Guo Li;Richard Tran;Chi Chen;M. Horton;Donny Winston;K. Persson;S. Ong
晶界(GBs)的结构和能量是预测多晶材料性能的关键。在这项工作中，我们使用高通量密度泛函理论计算工作流程来构建晶界数据库(GBDB)，这是迄今为止由密度泛函计算得到的最大的晶界属性数据库。该数据库目前包括58种元素金属的327 GB，包括10种常见的扭曲或对称倾斜GB，用于体心立方(Bcc)和面心立方(Fcc)系统，以及Σ7[0001]twist GB，用于六边形紧密堆积(Hcp)系统。特别是，我们展示了一种新的用于HT-GB计算的标度结构模板方法，它将收敛GB结构的计算成本降低了约3-6倍。晶界能和分离功与以前的实验和计算数据进行了严格的验证。利用这个大的国标数据集，我们建立了一个改进的基于结合能和剪切模数的不同元素的国标能量预测模型。开放的GBDB代表着在第一原则GB特性的可用性方面向前迈出的重要一步，我们相信这将有助于指导未来的多晶材料设计。
The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain Boundary Database (GBDB), the largest database of DFT-computed grain boundary properties to date. The database currently encompasses 327 GBs of 58 elemental metals, including 10 common twist or symmetric tilt GBs for body-centered cubic (bcc) and face-centered cubic (fcc) systems and the Σ7 [0001] twist GB for hexagonal close-packed (hcp) systems. In particular, we demonstrate a novel scaled-structural template approach for HT GB calculations, which reduces the computational cost of converging GB structures by a factor of ~ 3–6. The grain boundary energies and work of separation are rigorously validated against previous experimental and computational data. Using this large GB dataset, we develop an improved predictive model for the GB energy of different elements based on the cohesive energy and shear modulus. The open GBDB represents a significant step forward in the availability of first principles GB properties, which we believe would help guide the future design of polycrystalline materials.