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bc8结构的BC2N第一性原理计算

发表时间:2013-05-15  浏览量:1036  下载量:357
全部作者: 罗晓光,王维华
作者单位: 南开大学信息技术科学学院
摘 要: 采用第一性原理方法预测了基于bc8结构的碳、氮化硼及BC2N可能的结构、稳定性以及电子和力学性质。计算结果表明:bc8-BC2N-1在所有可能的bc8-BC2N结构中具有最低的总能量和最大的带隙值(3.23 eV)。正的形成能表明bc8-BC2N-1为亚稳材料,计算的弹性常数表明其满足机械稳定性条件,计算的维氏硬度(73.7 GPa)表明其为潜在的超硬材料。
关 键 词: 特种功能无机非金属材料;BC2N;第一性原理;超硬材料
Title: Prediction of superhard bc8-BC2N using first-principles methods
Author: LUO Xiaoguang, WANG Weihua
Organization: College of Information Technical Science, Nankai University
Abstract: The structures, stability, electronic and mechanical properties of possible carbon, boron nitride, and BC2N compounds constructed from the body centered cubic structure are investigated using first-principles methods. The calculation results show that bc8-BC2N-1 has the lowest total energy and the largest direct band gap (3.23 eV) among all the investigated bc8-BC2N structures. The positive formation energy of bc8-BC2N-1 indicates it should be metastable material and the calculated elastic constants suggest its mechanical stability. The predicted bc8-BC2N-1 is one potential superhard material with Vickers hardness of 73.7 GPa.
Key words: non-metallic inorganic material with special property; BC2N; first-principles; superhard material
发表期数: 2013年5月第9期
引用格式: 罗晓光,王维华. bc8结构的BC2N第一性原理计算[J]. 中国科技论文在线精品论文,2013,6(9):847-851.
 
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