Effects of Surface Orientation and Termination Plane on Glass-to-Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations,Physica Status Solidi (B) - Basic Solid State Physics

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Effects of Surface Orientation and Termination Plane on Glass-to-Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-11-26 , DOI: 10.1002/pssb.202000427
Wei Sun ₁ , Volkmar Dierolf ₁ , Himanshu Jain ₁

Affiliation

Glass-to-crystal transformation of lithium disilicate is studied using molecular dynamics simulations using an effective partial charge potential. The structural evolution of the interface between glassy and crystalline lithium disilicate is analyzed to simulate crystallization of glass on pre-existing crystal seeds. Besides previously used atomic number density, the distribution of Q_n species (Si tetrahedra with n bridging oxygen) is shown to be an effective parameter for following this transformation quantitatively. The early stages of crystal growth are significantly affected by the orientation and termination of the surface of adjacent crystal, as indicated by calculated atomic density, partial ordering, atomic segregation, and an increase in Q₃ concentration. In particular, under-coordinated Si within the outer crystal layer is found to be most effective in transforming the amorphous structure toward crystallinity. The increase in Q₃ in the glass close to interface region most clearly shows the initial stage of lithium disilicate crystal growth.

中文翻译：

通过分子动力学模拟表面取向和终止平面对二硅酸锂玻璃到晶体转变的影响

使用有效部分电荷电位的分子动力学模拟研究了二硅酸锂的玻璃到晶体的转变。分析了玻璃态和结晶态二硅酸锂之间界面的结构演变，以模拟玻璃在预先存在的晶种上的结晶。除了先前使用的原子序数密度之外，Q _n物种（具有n桥接氧的Si 四面体）的分布被证明是定量跟踪这种转变的有效参数。晶体生长的早期阶段受到相邻晶体表面取向和终止的显着影响，如计算的原子密度、偏序、原子偏析和Q的增加所示₃浓度。特别是，发现外晶体层内的配位不足的 Si 最有效地将非晶结构转变为结晶。靠近界面区域的玻璃中Q ₃的增加最清楚地表明二硅酸锂晶体生长的初始阶段。

更新日期：2020-11-26

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