The two most common polymorphs in industrial alite, M1 and M3, were characterized at the molecular scale. Different methods were employed and discussed to assess mechanical properties and specific heat of both polymorphs. The calculated homogenized elastic moduli and specific heat were found in good agreement with experimental measurements. A comparative analysis of spacial Youngs modulus reveal isotropic and anisotropic spacial distribution for M1 and M3 respectively. A more isotropic compressive strength is also reported for M1 when compared to M3 polymorph. Cleavage energies computation allowed to proposed equilibrium shapes for both polymorph, with significant differences. While the lowest cleavage energies were found along (100) and (001) for both polymorphs, the constructed M1 crystal possesses 3 independent facets, against seven for the M3 polymorph. © 2020 Elsevier Ltd

中文翻译：

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从原子模拟评估单斜硅酸三钙的机械、热性能和晶体形状

工业中最常见的两种多晶型物 M1 和 M3 在分子尺度上进行了表征。使用和讨论了不同的方法来评估两种多晶型物的机械性能和比热。计算出的均质弹性模量和比热与实验测量结果非常吻合。空间杨氏模量的比较分析揭示了 M1 和 M3 的各向同性和各向异性空间分布。与 M3 多晶型物相比，M1 还报告了更各向同性的压缩强度。解理能计算允许为两种多晶型物提出平衡形状，具有显着差异。虽然两种多晶型的 (100) 和 (001) 的解理能最低，但构建的 M1 晶体具有 3 个独立的面，反对七为 M3 多晶型。© 2020 爱思唯尔有限公司