基于第一性原理的涂层WC/α-Ti界面结合能、稳定性及电子结构的研究  

Research on Binding Energy,Stability and Electronic Structure of Coating WC/α-Ti Interface Based on First Principles

作　　者：候逸群 张锁怀 徐少丽 丁鑫 HOU Yiqun;ZHANG Suohuai;XU Shaoli;DING Xin(Shanghai Engineering Research Center of Physical Vapor Deposition(PVD)Superhard Coating and Equipment,Shanghai Institute of Technology,Shanghai 201418,China)

机构地区：[1]上海应用技术大学上海物理气相沉积(PVD)超硬涂层及装备工程技术研究中心,上海201418

出　　处：《热加工工艺》2021年第10期75-80,85,共7页Hot Working Technology

基　　金：国家自然科学基金资助项目(51475311)。

摘　　要：运用基于密度泛函理论的第一性原理方法,对WC/α-Ti界面性能进行了研究。研究内容包括:界面结合能、界面稳定性、界面电子结构及界面结合机制。结果表明:WC(001)与α-Ti(001)各自拥有较小的表面能,且两者之间错配度较小,γ角也互相一致,故建立了WC(001)/α-Ti(001)界面;其次考虑到α-Ti(001)与WC(001)堆积方式以及WC用以构成界面终端原子(C-终止,W-终止)种类的不同,总共建立了6种界面模型。研究结果还表明,以C原子为终端原子,且堆积方式为空心位点方式堆积的界面,拥有最高的结合能(9.53 J/m^(2))、最小的界面距离和最大的界面稳定性;差分电荷密度图以及分波态密度图(Pdos)表明,以C-终止、空心位点方式堆积的界面处,形成了强烈C-Ti共价键。The first-principles method based on density functional theory was used to study the properties of WC/α-Ti interface.The research contents include:interface binding energy,interface stability,interface electronic structure and interface binding mechanism.The results show that WC(001)andα-Ti(001)each have a small surface energy,and the degree of mismatch between them is small.Theγangles are also consistent with each other.Therefore,the WC(001)/α-Ti(001)interface is established;secondly,considering the stacking methods of Ti(001)and WC(001)and the different types of interface terminal atoms(C-terminated,W-terminated)used by WC,a total of six interface models were established.The results show that the interface with C atoms as terminal atoms and stacked with hollow sites has the highest binding energy(9.53 J/m^(2)),the smallest interface distance and the largest interface stability.The differential charge density diagrams and partial wave density diagrams(Pdos)show that strong C-Ti covalent bonds appear at the interfaces stacking with C-terminated and hollow sites.

关 键 词：WC/α-Ti界面 界面结合能 第一性原理 

分 类 号：TG148[一般工业技术—材料科学与工程]