Ti-Al-C系/TiB_2复合陶瓷计算研究  

Calculation on Ti-Al-C/TiB_2 Composite Ceramics

作　　者：闵新民[1,2] 雷刚[1] 梅炳初[2] 

机构地区：[1]武汉理工大学理学院,武汉430070 [2]武汉理工大学材料复合新技术国家重点实验室,武汉430070

出　　处：《武汉理工大学学报》2009年第11期41-44,共4页Journal of Wuhan University of Technology

基　　金：国家自然科学基金(50572080)

摘　　要：用离散变分密度泛函第一原理计算方法研究了三元层状碳化物/二硼化钛复合陶瓷及相关单相系列材料,讨论了材料组成、电子结构、化学键与性能等之间的变化规律。Ti3AlC2的离子键和共价键比Ti2AlC强。复合体系的离子键和共价键比单相中强。复合体系界面上两相之间的离子和共价相互作用较强。Ti3AlC2/TiB2复合体系的界面相互作用及整体的离子键和共价键比Ti2AlC/TiB2强,这与Ti3AlC2/TiB2的力学性能优于Ti2AlC/TiB2的实验结果一致。The relations between composition, electronic structure, chemical bond and property of composites of Ti-Al-C/ TiB2 and related single phases are researched using density function theory and discrete variation, the first principle method （DFT-DVM）. The ionic and covalent bonds of Ti3AlC2 are stronger than those of TiaAlC, and those of the composites are stronger than these of the single phases. There are strong ionic and covalent interactions among the interfaces of the composites. The interactions among the interfaces, the whole ionic and covalent bond of Ti3AlC2/TiB2 are stronger than those of Ti2AlC/ TiB2. The results are consistent with the result of experiment that the mechanics property of Ti3AlC2/TiB2 is better than that of Ti2AlC/TiB2.

关 键 词：碳化铝钛 二硼化钛 复合陶瓷 第一原理计算 

分 类 号：O641.12[理学—物理化学]