Data underlying the PhD thesis: Anisotropic Stress, Plasticity, and Microstructural Evolution in Crystalline Materials: From Grain Boundaries to Nanostructures

In this study, we explore the anisotropy present at various scales in polycrystalline metallic materials using an analytical model grounded in continuum mechanics, complemented by molecular dynamics (MD) simulations. The second and third sections present MATLAB code corresponding to the analytical model for stresses near grain boundaries. The fourth section examines the anisotropy of plastic deformation in pearlite, including MATLAB code for a bicrystal model, along with initial files and selected results from MD simulations. The fifth chapter investigates the structural and property anisotropy of sintered copper nanoparticles, supported by a molecular dynamics model and simulation methodology.

本研究采用基于连续介质力学的解析模型，并辅以分子动力学（Molecular Dynamics, MD）模拟方法，探究多晶金属材料多尺度下的各向异性特征。第二、第三节给出了对应晶界附近应力解析模型的MATLAB代码。第四节针对珠光体的塑性变形各向异性展开研究，其中包含双晶模型的MATLAB代码，以及分子动力学模拟的初始文件与部分精选结果。第五章依托分子动力学模型与模拟方法，探究了烧结铜纳米颗粒的结构与性能各向异性。