摘要
本工作采用第一性原理平面波赝势的方法,从原子尺度系统探讨了Mo元素对过共晶Fe-Cr-C合金的作用机理,丰富了合金元素对抗磨钢铁材料作用机理的理论数据库。通过构建(Fe,Cr)_(7)C_(3)和MoC的晶体结构和表面模型,计算了各晶体的体相特征,经表面能判定标准确定了各表面模型的原子层数,在此基础上建立了(Fe,Cr)_(7)C_(3)(0001)/MoC(111)界面结构模型,并计算了该界面的稳定性以及电子结构特性等。计算结果表明:采用以Mo终止的五层MoC(111)表面模型和13层(Fe,Cr)_(7)C_(3)(0001)表面模型构建(Fe,Cr)_(7)C_(3)(0001)/MoC(111)界面模型,该界面模型的理想界面结合功为7.47 J/m^(2),说明该界面在理论上是稳定的,界面结合强度较好。此外,(Fe,Cr)_(7)C_(3)(0001)/MoC(111)界面是由极性共价、离子键和金属键连接,表明界面原子间结合强度较高,(Fe,Cr)_(7)C_(3)可以吸附在MoC上,同时MoC作为(Fe,Cr)_(7)C_(3)碳化物的异质形核核心可以细化过共晶Fe-Cr-C合金中的主要硬质相晶粒,从而提高过共晶Fe-Cr-C合金的耐磨性。
In this work,the first-principles plane-wave pseudopotential method was used to systematically explore the mechanism of Mo on hypereutectic Fe-Cr-C alloys from the atomic scale,enriching the theoretical database of the mechanism of alloying elements for anti-wear steel materials.By constructing the crystal structure and surface model of(Fe,Cr)_(7)C_(3)and MoC,the bulk characteristics of each crystal were calculated,and the atomic layer number of each surface model was determined by the surface energy criterion.On this basis,the(Fe,Cr)_(7)C_(3)(0001)/MoC(111)interface structure model was established,and the stability and electronic structure characteristics of the interface were calculated.The calculation results show that the 5-layer MoC(111)surface model with Mo-terminated and the 13-layer(Fe,Cr)_(7)C_(3)(0001)surface model should be adopted to construct the(Fe,Cr)_(7)C_(3)(0001)/MoC(111)interface model.By calculation,the ideal interface bonding work of the(Fe,Cr)_(7)C_(3)(0001)/MoC(111)interface model is 7.47J/m^(2),indicating that the interface is theoretically stable and the interface bonding strength is good.It shows that(Fe,Cr)_(7)C_(3)can be adsorbed on MoC,and MoC as the heterogeneous nucleation core of(Fe,Cr)_(7)C_(3)carbide can refine the main hard phase grains in the hypereutectic Fe-Cr-C alloy,thereby improving the wear resistance of the hypereutectic Fe-Cr-C alloy.
作者
高梦锞
魏世忠
吴巧合
袁智康
熊美
GAO Mengke;WEI Shizhong;WU Qiaohe;YUAN Zhikang;XIONG Mei(College of Material Science and Technology,Henan University of Science and Technology,Luoyang 471003,Henan,China;National Joint Engineering Research Center for Abrasion Control and Molding of Metal Materials,Luoyang 471003,Henan,China;Center for High Pressure Science(CHiPS),State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao 066004,Hebei,China)
出处
《材料导报》
EI
CAS
CSCD
北大核心
2022年第9期83-88,共6页
Materials Reports
基金
国家自然科学基金(52002118)。
