金刚石/铜（银、碳化钛）界面性质的第一性原理计算

采用第一性原理计算的方法研究金刚石/铜、金刚石/银、金刚石/碳化钛3种界面的结构、电子结构和传热。结果表明:金刚石/碳化钛的界面结构最为稳定，界面间距（1.990 ?）最小，界面黏附功（5.578 J/m2）最大，结合强度最高。电子态密度、马利肯布居分析、差分电荷密度、径向分布函数的结果表明金刚石/碳化钛存在较多的电荷转移和较强键合作用。 声子态密度的计算结果表明金刚石/碳化钛的界面热阻较低。 

First-principles calculations of diamond/copper (silver,titanium carbide) interface properties

The structure, electrical structure, and heat transmission of diamond/copper, diamond/silver, and diamond/titanium carbide surfaces have been investigated using first-principles calculations. The results show that the diamond/titanium carbide interfacial structure is the most stable, with the shortest interfacial distance (1.990 ?), the greatest interfacial adhesion effort (5.578 J/m2), and the best bond strength. The results of the electronic density of states, mulliken population analysis ,charge density difference, and radial distribution function indicate the presence of more charge transfer and stronger bonding in diamond/titanium carbide. According to the results of the phonon density calculation, the interfacial thermal resistance of diamond/titanium carbide is low.