为什么培育一个完美的晶体如此困难？- 二维和三维蒙特卡罗模拟
Why is so hard to grow a perfect crystal? - 2D and 3D Monte Carlo simulations
摘要：
结晶过程是自然界和材料工艺中最重要的过程之一，本文主要研究结晶过程的蒙特卡罗模拟。特别注意的结晶收缩及其后果上的新的结晶相的生长。我们表明，结晶收缩停止后达到逾渗阈值，这不是结晶过程的最后阶段。基于透辉石-钠长石系统烧结的实验证据和计算机模拟，我们认为，结晶继续在晶粒内部，其中剩余的液体熔体是应力积累的主题，并且由于已经形成的刚性核，通过体积变化的应力松弛被禁止，因此出现了所谓的结晶诱导孔隙。我们发现，即使是一个相对简单的短程势的Lennard-Jones之一，揭示了这样一个复杂的现象，如结晶诱导的孔隙度，这对新结晶材料的力学性能有很大的重要性。
英文摘要：
We focus our attention on Monte Carlo simulations of crystallization, which is one of the most important processes occurring in nature and technology of materials. Special attention is paid to the crystallization shrinkage and its consequences onto the growth of the new crystalline phase. We show that crystallization shrinkage stops after reaching the percolation threshold and that this is not the final stage of the crystallization process. Based on experimental evidences on sintering of diopside-albite systems and computer simulations we argue that crystallization continues inside the grains where the remaining liquid melt is a subject of accumulation of stress and because the stress relaxation by change in the volume is forbidden due to the already formed rigid core, the so called crystallization induced porosity appears. We show that even a relatively simple short range potential as the Lennard-Jones one, reveals such a complicated phenomenon as the crystallization induced porosity, which has a great importance onto the mechanical properties of the newly crystallized material.
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