GRAINSMITH：用于原子模拟的具有统计和晶界形态控制的多晶模型生成器
GRAINSMITH: A Generator of Polycrystalline Models for Atomistic Simulations with Statistical and Grain-Boundary Morphology Control
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中文总结 AI 辅助
GRAINSMITH是一个开源Python包，通过统计控制和可选的晶界形态生成可复现的多晶原子模型，支持多种晶体学特征，用于分子动力学模拟和微观结构效应研究。
中文摘要 AI 辅助
晶界工程、晶粒尺寸效应和掺杂剂富集的原子研究需要具有规定微观结构特征的可复现模型。我们提出了GRAINSMITH，一个开源的Python包，用于生成统计上受控的多晶模型，具有可选择的晶界形态，用于分子动力学及随后的弛豫。在支持的特征组合内，单个配置指定晶粒尺寸和体积分布、晶体学织构、边界面积加权的取向差角分布、相组成和晶界掺杂剂放置。晶体构建支持230个晶体学空间群。周期性Voronoi和体积目标Laguerre镶嵌提供平面边界，而不同的几何后端生成平滑弯曲和带限自仿射边界。一个包含二十六项检查的注册表评估适用的输入、构建属性和输出。每次运行导出LAMMPS数据和扩展XYZ文件，以及结构和统计描述符和机器可读的出处。对于固定的软件版本和计算环境，配置和随机种子决定跨支持的工人数量的字节可复现的原子构型和科学数据。通过结合统计规范、边界形态控制和可复现的原子输出，GRAINSMITH支持微观结构效应的系统研究和跨生成模型的定量比较。
英文摘要
Atomistic studies of grain-boundary engineering, grain-size effects and dopant enrichment require reproducible models with prescribed microstructural features. We present GRAINSMITH, an open-source Python package for generating statistically controlled polycrystalline models with selectable grain-boundary morphologies for molecular dynamics and subsequent relaxation. Within supported feature combinations, a single configuration specifies grain-size and volume distributions, crystallographic texture, boundary-area-weighted disorientation-angle distributions, phase composition and grain-boundary dopant placement. Crystal construction supports 230 crystallographic space groups. Periodic Voronoi and volume-targeted Laguerre tessellations provide planar boundaries, while distinct geometry backends generate smoothly curved and band-limited self-affine boundaries. A registry of twenty-six checks assesses applicable inputs, construction properties and outputs. Each run exports LAMMPS data and Extended XYZ files together with structural and statistical descriptors and machine-readable provenance. For a fixed software version and computational environment, the configuration and random seed determine byte-reproducible atomic configurations and scientific data across supported worker counts. By combining statistical specification, boundary-morphology control and reproducible atomistic output, GRAINSMITH supports systematic studies of microstructural effects and quantitative comparisons across generated models.
发表机构
- Fırat University（埃尔津詹大学）
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