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首页> 外文期刊>Crystal growth & design >Computational Approach to the Study of Epitaxy: Natural Occurrence in Diamond/Forsterite and Aragonite/Zabuyelite
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Computational Approach to the Study of Epitaxy: Natural Occurrence in Diamond/Forsterite and Aragonite/Zabuyelite

机译：外延研究的计算方法：钻石/镁橄榄石和文石/蓝宝石岩中的自然存在

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摘要

In this contribution the theoretical and computational aspects related to the determinations of the (i) interface structure, (ii) adhesion energy, and (iii) interfacial energy of a system composed by two crystalline phases in epitaxial relationship are discussed. Specifically, we describe the possible 2D lattice coincidences between two phases in epitaxial relationship, as well as all of the possible initial interface configurations which generate when different surface terminations of the phases put in contact are taken into account. Then, in order to elucidate these theoretical aspects, we have studied the following epitaxies in natural systems: {110}-diamond (C)/{101}-forsterite (Mg2SiO4) and {001}-aragonite (CaCO3)/{(1) over bar 01}-zabuyelite (Li2CO3); the optimized interface structures and their adhesion energies were determined at the ab initio level. For the diamond/forsterite system, a very low value of the adhesion energy was estimated, beta(D/Fo)((110)/(101)) = 0.367 J/m(2), suggesting a low probability to have epitaxy between {110}-diamond and {101}-forsterite. A higher adhesion energy was instead found for the aragonite/zabuyelite system, beta(Za/Ar)(((1) over bar 01)/(001)) = 0.595 J/m(2), which reveals a strong affinity between the {(1) over bar 01}-zabuyelite and {001}-aragonite.
机译：在该贡献中，讨论了与确定（i）界面结构，（ii）粘附能和（iii）由外延关系中的两个结晶相组成的系统的界面能有关的理论和计算方面。具体而言，我们描述了外延关系中两相之间可能的2D晶格重合，以及当考虑了相的不同表面终止接触时生成的所有可能的初始界面配置。然后，为了阐明这些理论方面，我们研究了自然系统中的以下外延：{110}-金刚石（C）/ {101}-镁橄榄石（Mg2SiO4）和{001}-文石（CaCO3）/ {（1 ）在01} -zabuyelite（Li2CO3）上;从头开始确定最佳的界面结构及其粘附能。对于金刚石/镁橄榄石系统，估计的粘附能值非常低，β（D / Fo）（（110）/（101））= 0.367 J / m（2），表明在{110}-金刚石和{101}-镁橄榄石。相反，文石/杂油沸石系统发现了更高的粘附能，β（Za / Ar）（（（bar 01）/（001）上的（（1））= 0.595 J / m（2））显示了两者之间的强亲和力{（1）在第01条上} -zabuyelite和{001}-文石。

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