{111}‐specific twinning structures in nonstoichiometric ZrC0.6 with ordered carbon vacancies
{111}‐specific twinning structures in nonstoichiometric ZrC0.6 with ordered carbon vacancies
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DOI：
10.1107/s0021889812046018
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发表时间：
2013-02
影响因子：
6.1
通讯作者：
Wentao Hu;Shaocun Liu;B. Wen;J. Xiang;F. Wen;Bo Xu;Julong He;D. Yu;Yongjun Tian;Zhongyuan Liu
中科院分区：
文献类型：
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作者：
Wentao Hu;Shaocun Liu;B. Wen;J. Xiang;F. Wen;Bo Xu;Julong He;D. Yu;Yongjun Tian;Zhongyuan Liu
有序非化学计量 ZrC0.6 的孪生结构已通过实验和理论进行了研究。通过透射电子显微镜和选区电子衍射测量，观察到了{111}特异性孪晶。有趣的是，两种特殊类型的孪晶界面，即（111）C和（111）Zr界面，被认为是由于有序碳空位的存在而形成的。与化学计量ZrC中孪晶形成的高堆垛层错能相反，第一性原理计算表明有序碳空位的存在导致孪晶界面能大幅降低，从而有利于有序ZrC0.6中孪晶结构的稳定。
Twinning structures in ordered nonstoichiometric ZrC0.6 have been investigated experimentally and theoretically. Via transmission electron microscopy and selected area electron diffraction measurements, {111}-specific twins have been observed. Interestingly, two special types of twinning interfaces, i.e. (111)C and (111)Zr interfaces, are recognized to be formed as a result of the presence of ordered carbon vacancies. In contrast to the high stacking fault energy for twinning formation in stoichiometric ZrC, first-principles calculations indicate that the presence of ordered carbon vacancies leads to a great reduction in the twinning interfacial energy, thus favouring the stabilization of twinning structures in the ordered ZrC0.6.