Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits

This dataset provides MATLAB code which can be used to reproduce results in a namesake paper submitted to Computational Materials Science in September 2023. The code aimed to achieve two scientific goals: 1) provide automated solver to Winterbottom construction of a particle with anisotropic interface energy on a plane to eventually construct shape factor-orientation maps 2) simulation of growing polycrystalline film using 2D Monte Carlo algorithm to demonstrate the impact of anisotropy in interface energy on the nucleation and texture evolution The first usage of the code is aided by the files explore_shape_factor.m and explore_Monte_Carlo.m, which provide description of the standard input to the individual MATLAB functions, examples of their usage and and also visualization of the outputs. Importantly, there is a MAT file containing 42 shape factor-orientation maps for various orders of symetry (3, 4 and 6), strengths of anisotropy and different resolutions. It should be emphasized that the results apply specifically to the anisotropy function [1+\delta*cos(n\*theta)]. However, on this example it was qualitatively demonstrated that the nucleation with anisotropy in interface energy may significantly affect the course of texture evolution compared to the case of a) no nucleation or b) nucleation with isotropic interface energy.

本数据集配套提供MATLAB代码，可用于复现2023年9月提交至《计算材料科学（Computational Materials Science）》的同名论文中的研究结果。该代码旨在实现两项科学目标：其一，针对平面上具有各向异性界面能的粒子，构建温特博特姆构造（Winterbottom construction）的自动求解器，最终生成形状因子-取向映射（shape factor-orientation maps）；其二，采用二维蒙特卡洛（Monte Carlo）算法模拟多晶薄膜的生长过程，以阐明界面能各向异性对形核与织构演化的影响。代码的首次使用可通过`explore_shape_factor.m`与`explore_Monte_Carlo.m`两个文件辅助完成，这两个文件提供了各MATLAB函数的标准输入说明、使用示例以及输出结果的可视化方法。值得注意的是，本数据集附带一个MAT格式文件，其中包含针对3、4、6次对称阶数、不同各向异性强度以及不同分辨率的42组形状因子-取向映射。需要强调的是，本数据集的结果仅适用于各向异性函数[1+δ·cos(nθ)]。不过，本示例已从定性层面证明，与a）无形核或b）界面能各向同性形核的场景相比，界面能各向异性形核会显著改变织构演化的进程。