Electronic characteristic,tensile cracking behavior and potential energy surface of TiC(111)/Ti(0001)interface:A first principles study  

作　　者：Silong ZHANG Jibo WANG Lixiang RAO Qizhen HE Xiaolei XING Yefei ZHOU Qingxiang YANG 

机构地区：[1]State Key Lab of Metastable Materials Science&Technology,Hebei Key Lab for Optimizing Metal Product Technology and Performance,College of Materials Science&Engineering,Yanshan University,Qinhuangdao 066004,China [2]College of Physics and Mechanical&Electrical Engineering,Longyan University,Longyan 364012,China [3]College of Mechanical Engineering,Yanshan University,Qinhuangdao 066004,China

出　　处：《Chinese Journal of Aeronautics》2023年第9期451-463,共13页中国航空学报（英文版）

基　　金：This study was co-supported by the National Natural Science Foundation of China(No.51771167);the Natural Science Foundation of Hebei Province,China(No.E2021203191);the Hebei Province Innovation Ability Promotion Project,China(No.22567609H);the Natural Science Foundation of Fujian Province,China(No.2020J05196);the Innovative Funding Project for Doctoral Postgraduates of Hebei Province,China(No.CXZZBS2022147).

摘　　要：The preparation of TiC coating on Ti alloy surface to improve the wear resistance has attracted attention from researchers in aerospace field.The service life of TiC coating is related to the interfacial adhesion properties between TiC coating and Ti alloy substrate.However,it is difficult to explain its interfacial adhesion mechanism by experimental methods.Based on the termination of atoms on the TiC surface,two TiC/Ti interface models named as the C-terminated-TiC(111)/Ti(0001) and Ti-terminated-TiC(11)/Ti(0001) interface were constructed by first-principles.The interfacial electronic characteristic of C-Ti bond is a mixture of polar covalent and metal bonds,and that of Ti-Ti bond is the metal bond.The tensile strains of both C-terminated-TiC(111)/Ti(0001) and Ti-terminated-TiC(111)/Ti(0001) interface in the fracture stage are ranged from 12% to 14%.Their maximum tensile stresses are 16.201 GPa and 15.590GPa,respectively.The sliding potential energy surface maximum of C-terminated-TiC(111)/Ti(0001) and Ti-terminated-TiC(111)/Ti(0001) interface are 5.387 J/m^(2) and 0.271 J/m^(2),respectively.And the sliding potential barriers on the minimum energy path are 2.094 J/m2and 0.136 J/m^(2) with an ideal shear strength of 20.32 GPa and 1.61 GPa,respectively.In summary,the interfacial adhesion property of C-terminated-TiC(111)/Ti(0001) interface is better than that of Ti-terminated-TiC(111)/Ti(0001) interface.

关 键 词：ELECTRONIC FIRST-PRINCIPLES Potential energy surface TENSILE TiC/Ti interface 

分 类 号：TG174.4[金属学及工艺—金属表面处理] V252.2[金属学及工艺—金属学]