论文标题
从原子模拟中评估单斜晶三卡氏菌的机械，热性能和晶体形状
Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
论文作者
论文摘要
工业铝中最常见的两个多晶型物，$ m_1 $和$ m_3 $，以分子尺度为特征。采用并讨论了不同的方法来评估两种多晶型物的机械性能和比热。发现计算出的均质弹性模量和特定热与实验测量非常吻合。对空间杨氏模量的比较分析揭示了各向同性和各向异性的空间分布分别为$ m_1 $和$ m_3 $。与$ m_3 $ polymorph相比，还报告了更多的各向同性抗压强度。切割能计算允许对两种多晶型物提出的平衡形状，具有显着差异。虽然两种多晶型沿（100）和（001）发现了最低的切割能，但构建的$ m_1 $ Crystal具有3个独立的方面，而$ m_3 $ polymorph则具有3个独立的方面。
The two most common polymorphs in industrial alite, $M_1$ and $M_3$, 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 Young's modulus reveal isotropic and anisotropic spacial distribution for $M_1$ and $M_3$ respectively. A more isotropic compressive strength is also reported for $M_1$ when compared to $M_3$ 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 $M_1$ crystal possesses 3 independent facets, against seven for the $M_3$ polymorph.
