Prediction of the material with highest known melting point from ab initio molecular dynamics calculations
Prediction of the material with highest known melting point from ab initio molecular dynamics calculations
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DOI：
10.1103/physrevb.92.020104
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发表时间：
2015-07-20
影响因子：
3.7
通讯作者：
van de Walle, Axel
中科院分区：
文献类型：
--
作者：
Hong, Qi-Jun;van de Walle, Axel
利用电子结构计算，我们对HF-Ta-C系统进行了广泛的研究，其中包括迄今已知的具有最高熔点的化合物。我们确定了导致高熔化温度的三个主要化学因素。基于这些因素，我们提出了一类可能具有更高熔点的材料，并通过高效的从头算分子动力学计算对其进行了探索，以确定使熔点最大化的组成。这项研究论证了通过从头计算进行自动和高通量材料筛选和发现的可行性，以优化诸如熔点这样需要对原子组态空间进行广泛采样才能确定的更高级别的性质。
Using electronic structure calculations, we conduct an extensive investigation into the Hf-Ta-C system, which includes the compounds that have the highest melting points known to date. We identify three major chemical factors that contribute to the high melting temperatures. Based on these factors, we propose a class of materials that may possess even higher melting temperatures and explore it via efficient ab initio molecular dynamics calculations in order to identify the composition maximizing the melting point. This study demonstrates the feasibility of automated and high-throughput materials screening and discovery via ab initio calculations for the optimization of "higher-level" properties, such as melting points, whose determination requires extensive sampling of atomic configuration space.