Computational Search for New W-Mo-B Compounds
Computational Search for New W-Mo-B Compounds
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DOI：
10.1021/acs.chemmater.0c02440
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发表时间：
2020-08-25
影响因子：
8.6
通讯作者：
Oganov, Artem R.
中科院分区：
文献类型：
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作者：
Kvashnin, Alexander G.;Tantardini, Christian;Oganov, Artem R.
新的三元化合物的晶体结构预测是具有挑战性的，因为一个非常大的化学空间有许多可能的组成，其中很少被证明是稳定的。利用进化算法USPEX，我们预测了W-Mo-B体系中潜在的超硬三元化合物。在不同的温度下预测了5种新的具有不同化学组成的稳定三元化合物，并计算了它们的组成-温度相图。对新化合物的电子性质进行了详细的研究，以发现它们与力学性质、晶体结构和原子组成（即分子式中元素的质量百分比）的关系。
Crystal structure prediction of new ternary compounds is challenging due to a very large chemical space with many possible compositions, few of which turn out to be stable. Using the evolutionary algorithm USPEX, here we predicted potentially superhard ternary compounds in the W-Mo-B system. Five new stable ternary compounds with various chemical compositions were predicted at different temperatures, and the composition-temperature phase diagrams were calculated. Electronic properties of the new compounds were studied in detail to find their correlation with the mechanical properties, crystal structure, and atomic composition (i.e., mass percentage of elements within the molecular formula).