Structural prediction of two-dimensional materials under strain
Structural prediction of two-dimensional materials under strain
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DOI：
10.1088/2053-1583/aa85c6
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发表时间：
2017-12-01
期刊：
影响因子：
5.5
通讯作者：
Botti, Silvana
中科院分区：
文献类型：
--
作者：
Borlido, Pedro;Steigemann, Conrad;Botti, Silvana
我们发展了一种应变下材料相图的研究方法。这是基于全局结构预测方法，其中体积被约束到预定义的值。我们的方法比其他可用的技术更一般，它避免了在同一时间的数值不稳定性。作为第一个例子，我们调查的二维碳的相图作为每个原子的面积的函数。正如预期的那样，我们发现石墨烯在大范围的双轴应变下是稳定的。然而，在大面积出现了新的碳同素异形体包含十边形和高阶多边形。这些相对于低于石墨烯的断裂点的应变是热稳定的，这表明它们可以通过实验获得。
We develop a procedure for the investigation of the phase diagram of materials under strain. This is based on a global structural prediction method where the volume is constrained to predefined values. Our method is more general than other available techniques, and it avoids at the same time numerical instabilities. As a first example, we investigate the phase diagram of two-dimensional carbon as a function of the area per atom. As expected, we find that graphene is stable for a large range of biaxial strains. However, at large areas there appear novel carbon allotropes containing decagons and higher order polygons. These phases are thermodynamically stable for strains below the breaking point of graphene, indicating that they could be accessible experimentally.