Body-centered tetragonal B2N2: a novel sp3 bonding boron nitride polymorph.
Body-centered tetragonal B2N2: a novel sp3 bonding boron nitride polymorph.
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DOI：
10.1039/c1cp20435a
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发表时间：
2011-08
期刊：
影响因子：
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通讯作者：
B. Wen;Jijun Zhao;R. Melnik;Yongjun Tian
中科院分区：
文献类型：
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作者：
B. Wen;Jijun Zhao;R. Melnik;Yongjun Tian
采用第一性原理计算方法预测了一种具有体心四元结构的氮化硼（bct-BN）多晶型体。结构、振动和力学计算表明，bct-BN在零压力下是机械稳定的。当压力高于6 GPa时，bct-BN变得比h-BN在能量上更稳定。bct-BN似乎是h-BN和w-BN之间的中间相，这是由于通过bct-BN从h-BN到w-BN的低能量势垒。我们的研究结果还表明，未知的E-BN相的结构可能是bct-BN。
A novel polymorph of boron nitride (BN) with a body-centered tetragonal structure (bct-BN) has been predicted using first-principles calculations. The structural, vibrational, and mechanical calculations indicated that bct-BN is mechanically stable at zero pressure. When pressure is above 6 GPa, bct-BN becomes energetically more stable than h-BN. The bct-BN appears to be an intermediate phase between h-BN and w-BN due to a low energy barrier from h-BN to w-BN via bct-BN. Our results also indicated that the structure of unknown E-BN phase might be bct-BN.