摘要
基于第一性原理分别计算了WC-Co/Graphite/Diamond、WC-Co/Si CC-Si/Diamond和WC-Co/Si CSi-C/Diamond界面模型的粘附功、断裂韧性,分析了电子结构和态密度。结果表明:Graphite/Diamond界面粘附功极小,金刚石在石墨基面上成核不良;WC-Co/Graphite界面处Co与C(Graphite)原子具有同种电荷而相斥,添加Si C中间层改变了界面处原子的电荷分配与成键方式,WC-Co/Si C界面Co与C(或Si)原子具有异种电荷而相吸,且Co-Si(Si C)键强于Co-C(Si C)键;Si C/Diamond界面C(Si C)-C(Diamond)键强于Si(Si C)-C(Diamond)键。因此,三种界面模型中各界面的粘附功Si CSi-C/Diamond>Si CC-Si/Diamond>WC-Co/Si CSi-C>WC-Co/Si CC-Si>WC-Co/Graphite>Graphite/Diamond。总之,添加Si C中间层提高了金刚石涂层硬质合金刀具膜基界面结合性能。
Based on the first-principles,the adhesion work and fracture toughness of WC-Co/Graphite/Diamond,WC-Co/Si CC-Si/Diamond and WC-Co/Si CSi-C/Diamond interface models were calculated.The electronic structures and densities of states of the models are further analyzed.The results show that the adhesion work of Graphite/Diamond interface is very small,and the nucleation of diamond on the graphite surface is poor.At the WC-Co/Graphite interface,Co and C(Graphite)atoms have the same charges and are repulsive.The addition of the Si C interlayer changes the charge distribution and bonding style of atoms at the interface.Co and C(or Si)atoms at the WC-Co/Si C interface have different charges and attract each other,and the Co-Si(Si C)bond is stronger than that of Co-C(Si C).At the Si C/Diamond interface,C(Si C)-C(Diamond)bond is stronger than that of Si(Si C)-C(Diamond).Therefore,the interface adhesion works in the three interface models are:Si CSi-C/Diamond>Si CC-Si/Diamond>WC-Co/Si CSi-C>WC-Co/Si CC-Si>WC-Co/Graphite>Graphite/Diamond.In short,the addition of Si C interlayer improves the bonding properties of film-substrate interface of the diamond coated carbide tools.
作者
杨俊茹
任保飞
李淑磊
汤美红
张悦刊
YANG Jun-ru;REN Bao-fei;LI Shu-lei;TANG Mei-hong;ZHANG Yue-kan(College of Mechanical and Electronic Engineering,Shandong University of Science and Technology,Qingdao 266590,China)
出处
《人工晶体学报》
EI
CAS
北大核心
2019年第3期428-435,共8页
Journal of Synthetic Crystals
基金
山东省自然科学基金(ZR2013EEM016)
山东省重点研发计划(2017GSF216004)
