Theoretical Calculation of Crystal Cohesive Energy of (ZrTi)B2 Solid-solutions

摘要：

　　The two kinds of the Ti-rich (Ti0.8Zr0.2)B2 and Zr-rich (Zr0.8Ti0.2)B2 permutation solid solutions were formed when hot pressed ZrB2 and TiB2 ceramics.On the base of the empirical electron theory (EET) of solids and molecules,the crystal bond energy of the two solid-solutions was calculated by use of Average Atom Model,Average Cell Model and Real Cell Model.In Real Cell Model,the crystal cell parameters were assumed to be unchanged and changed.The calculation results were compared among the three models.The results showed that the general trend about the deviation electrons of B element is consistent except Real Cell Model when the lattice constant is unchanged.Namely,the number of the deviation electrons in TiB2 is more than that in ZrB2.The maximum error of crystal bond energy calculated by the three models is 38KJ/mol and the relative error is less than 2%.The general trend of the crystal bond energy calculated by the three models is monotonically increased similar to the trend of melting point of these materials.Relatively speaking,the calculation of crystal bond energy calculated by Average Atom Cell Model is simpler and more reasonable.

关键词： (ZrTi)B2 solid-solutions crystal cohesive energy Average Atom Model Average Cell Model Real Cell Model

作者: Li Jinping Meng Songhe Liu Shiqiang Zhang Yumin

作者单位: Center for composite materials,Harbin Institute of Technology,Harbin 150080,China

会议类型: 国际会议

会议名称: The Seventh China International Conference on High-Performance Ceramics (第七届先进陶瓷国际研讨会(CICC-7))

会议地点: 厦门

会议语种:英文

页码: 697-701

在线出版日期: 2011-11-04（万方平台首次上网日期，不代表论文的发表时间）