Elastic Properties and Stacking Fault Energies of Borides, Carbides and Nitrides from First-Principles Calculations
Elastic Properties and Stacking Fault Energies of Borides, Carbides and Nitrides from First-Principles Calculations
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基于第一性原理计算的硼化物、碳化物和氮化物的弹性性质和堆垛层错能
DOI：
10.1007/s40195-019-00873-8
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Zhang Zao Li
中科院分区：
文献类型：
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作者：
Zhang Yong;Liu Zi Ran;Yuan Ding Wang;Shao Qin;Chen Jiang Hua;Wu Cui Lan;Zhang Zao Li
二元金属或轻元素硼化物、碳化物和氮化物由于具有优良的弹性和化学稳定性，被广泛用作硬质、低压缩材料。研究人员一直在寻找更硬的材料。最近，纳米孪晶立方BN（Tian等人，Nature 493：385-388，2013）和金刚石（Huang等人，Nature 510：250-253，2014）的成功制造表现出比它们的无孪晶对应物上级的性质，这允许一种更硬的有效方法。从这个角度来看，硼化物、碳化物和氮化物可以通过引入孪晶而变得更强，孪晶的形成趋势可以使用堆垛层错能（SFE）来测量。SFE越低，双胞胎越容易形成。本文首先采用第一性原理计算了42种硼化物、17种碳化物和31种氮化物的基本弹性常数，并由此导出了它们的弹性模量、弹性各向异性因子和键特征。然后计算了< 112 >27个空间群为F3 m或Fmm的化合物的{111}滑移系的超临界流体能量。基于所获得的弹性性质和超临界流体力学结果，我们发现：（1）轻元素化合物通常表现出比金属硼化物、碳化物或氮化物优越的上级弹性性质;（2）5 d过渡金属化合物（ReB 2、WB、OsC、RuC、WC、OsN 2、TaN和WN）具有与cBN相当的体积模量（B（B= 363 GPa）;（3）Zr B、HfN、PtN、VN和ZrN中可能形成孪晶，因为它们的SFE低于或略高于金刚石的SFE（SFE = 277 mJ/m2）。我们的工作可以作为一个有价值的数据库来比较这些化合物。
Owing to the excellent elastic properties and chemical stability, binary metal or light element borides, carbides and nitrides have been extensively applied as hard and low-compressible materials. Researchers are searching for harder materials all the time. Recently, the successful fabrication of nano-twinned cubic BN (Tian et al. Nature 493:385–388, 2013) and diamond (Huang et al. Nature 510:250–253, 2014) exhibiting superior properties than their twin-free counterparts allows an efficient way to be harder. From this point of view, the borides, carbides and nitrides may be stronger by introducing twins, whose formation tendency can be measured using stacking fault energies (SFEs). The lower the SFEs, the easier the formation of twins. In the present study, by means of first-principles calculations, we first calculated the fundamental elastic constants of forty-two borides, seventeen carbides and thirty-one nitrides, and their moduli, elastic anisotropy factors and bonding characters were accordingly derived. Then, the SFEs of the {111} < 112 > glide system of twenty-seven compounds with the space group F3m or Fmm were calculated. Based on the obtained elastic properties and SFEs, we find that (1) light element compounds usually exhibit superior elastic properties over the metal borides, carbides or nitrides; (2) the 5dtransition-metal compounds (ReB2, WB, OsC, RuC, WC, OsN2, TaN and WN) possess comparable bulk modulus (B) with that of cBN (B= 363 GPa); (3) twins may form in ZrB, HfN, PtN, VN and ZrN, since their SFEs are lower or slightly higher than that of diamond (SFE = 277 mJ/m2). Our work can be used as a valuable database to compare these compounds.