Trends in solubility between boronnitride and carbon
Trends in solubility between boronnitride and carbon
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氮化硼和碳之间的溶解度趋势
DOI：
10.1103/physrevb.84.134207
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
K. Yuge
中科院分区：
文献类型：
--
作者：
K. Yuge;M. Kusaka;and J. Kawai;K.Yuge;K. Yuge
采用第一性原理和集团展开相结合的方法，系统地研究了多晶型硼碳氮（BCN）三元合金的固溶度。与类金刚石和类石墨结构不同，我们发现纤锌矿结构的溶解度具有显著的各向异性，这导致尽管其三维键合，但在稀组分中仍存在二维类固溶体。我们确认晶格振动的影响总是增强BCN合金的溶解度。我们发现BCN合金的溶解度可以由三个因素来表征：（i）溶解能，（ii）相邻B-N和C-C对占据的实际位置的数量，以及（iii）形成溶液时振动自由能的联合增益。
Solubilities for boron-carbon-nitride (BCN) ternary alloys in their polymorphs are systematically studied using a combination of first-principles calculations and cluster expansion technique. Unlike diamond-like and graphite-like structures, we find significant anisotropy in solubility for the wurtzite-like structure, which leads to a two-dimensional-like solid solution in dilute composition despite its three-dimentionalbonding. We confirm that the effects of lattice vibration always enhance solubility for the BCN alloys. We discover that the solubility of the BCN alloys can be characterized by three factors: (i) solution energy, (ii) the number of practical sites occupied by neighboring B-N and C-C pairs, and (iii) joint gain of vibrational free energy upon forming solutions.