摘要
采用基于固体与分子经验电子理论(EET)提出的自洽键距差(SCBLD)法,计算了TiO_2的价电子结构参数及其结合能。计算结果表明:由于晶体结构内最强键的键能很大(205.8282KJ/mol),且在晶体内均匀分布,TiO_2表现出良好的热稳定性;TiO_2晶体内两种主干键的键能值大(205.8282KJ/mol和137.5898KJ/mol),约占总能量的95%,晶体在升温过程中表现出很强的抵抗热运动的能力和较高的熔点;TiO_2中较弱共价键比较多,容易产生内应力,会引发TiAl合金的脆性。
The valence eledron structure and cohesive energy of Ti（）2 are calculated by the selfconsistent bond length difference （SCBLD） method based on the empirical electron theory of solids and molecules （EET）. The calculation results are as follows. The bond energy of the strongest bond is larger in the crystal structure and its distribution is symmetrical, resulting in the excellent thermal stability of TiO2. Two types of main covalent bonds in TiO2 crystal have larger bond energy values （205.8282KJ/mol and 137.5898KJ/mol）, accounting for about 95% in total cohesive energy. TiO2 exhibits good resistance to the atomic thermal motion and the high melting point; TiO2 crystal has numerous weak bonds so internal stress is produced easily in the structure, resulting in the formation of the brittleness of TiA1 alloy.
作者
于佳石
张爱民
赵志伟
张秀良
林成
Yu Jiashi Zhang Aimin Zhao Zhiwei Zhang Xiuliang Lin Cheng(College of Materials ,Science and Engineering, Liaoning University of Technology, Jinzhou , Liaoning , 121001, China Bayanggole Coal Mine, Inner Mongolia Huangtaolegai Coal Co., Ltd., Uxin Banner, Inner Mongolia, 017312, China)
出处
《绿色科技》
2017年第20期198-200,共3页
Journal of Green Science and Technology
基金
辽宁省自然科学基金(编号:20170540440)
关键词
EET
键距差法
价电子结构
结合能
EET
bond length difference method
valence electron structure
cohesive energy
