SiCp/Al基复合材料界面结合的第一性原理分析  

Analysis of Interface Binding of SiCp/Al Matrix Composite by First Principles

作　　者：杨申欢 刘翠霞[1] 刘孟宇 杨浩邦 YANG Shenhuan;LIU Cuixia;LIU Mengyu;YANG Haobang(School of Materials Science and Chemical Engineering,Xi’an Technological University,Xi’an 710021,China)

机构地区：[1]西安工业大学材料与化工学院,西安710021

出　　处：《西安工业大学学报》2022年第3期223-229,共7页Journal of Xi’an Technological University

基　　金：国家自然科学基金(51971166);陕西省教育厅重点科学研究计划项目(20JS055)

摘　　要：为了探究金属/陶瓷界面原子之间的相互作用,文中采用第一性原理计算方法研究SiCp/Al基复合材料低指数晶面的表面能,分析了Si和C端界面的形成焓、结合强度、断裂韧性、布居数以及界面成键类型,比较了顶位和桥位界面结合情况,分析了界面成键规律。研究结果表明:Al C端顶位结合强度最高,界面形成焓值最小,断裂韧性最大,确定Al C端顶位为最稳定的结合方式;Al C顶位界面的C Si共价键强度最高;Al C端顶位界面的结合键表现出离子键和共价键的特性;并且在接近SiCp的Al基体中出现了强度比较高的金属键;而在Al C端桥位界面、Al Si端顶位界面中界面的结合键表现出共价键的特性;Al Si端桥位界面的结合键更表现出金属键的特性。In order to explore the interaction between atoms at the metal ceramic interface,by the first principles method,the paper studies the surface energy of the low index surface of SiCp/Al matrix composites,analyzes the formation enthalpy,binding strength,fracture toughness,population number and interface bonding type of Si and C terminal interfaces,compares the combination of the top and bridge interfaces,and analyzes the interface bonding laws.The findings are as follows.The Al C terminal top position has the highest bonding strength,the smallest formation enthalpy and the largest fracture toughness,proving that the top position of the Al C interface is the most stable combination mode.The C Si covalent bond strength of the Al C top interface is the highest.The bonding bond of the Al C top interface shows the characteristics of an ionic bond and a covalent bond,and the metal bond with higher strength appears in the Al matrix close to SiCp.However,the bonding bond in the Al C bridge and Al Si top interfaces show the properties of a covalent bond and the Al Si bridge interface shows more properties of a metal bond.

关 键 词：SICP/AL基复合材料 第一性原理 界面结合 界面成键类型 

分 类 号：TB333[一般工业技术—材料科学与工程]