钢中非金属夹杂物性质第一性原理计算  

First principle calculation of non-metallic inclusions properties in steel

作　　者：琚立颖 谷少鹏 谭敏 李涛 孟倩 杨志南 JU Liying;GU Shaopeng;TAN Min;LI Tao;MENG Qian;YANG Zhinan(College of Metallurgy and Energy,North China University of Science and Technology,Tangshan 063210,Hebei,China;College of Mechanical Engineering,North China University of Science and Technology,Tangshan 063210,Hebei,China;National Engineering Research Center for Equipment and Technology of Cold Strip Rolling,Yanshan University,Qinhuangdao 066004,Hebei,China)

机构地区：[1]华北理工大学冶金与能源学院,河北唐山063210 [2]华北理工大学机械工程学院,河北唐山063210 [3]燕山大学国家冷轧板带装备及工艺工程技术研究中心,河北秦皇岛066004

出　　处：《中国冶金》2024年第2期69-82,共14页China Metallurgy

基　　金：国家重点研发计划资助项目(2021YFB3703500);2021年度河北省引进留学人员资助项目(C20210309);唐山市科技创新团队培养计划项目-唐山市高品质洁净钢基础创新团队(21130209D)。

摘　　要：采用第一性原理研究了钢中非金属夹杂物的晶体结构性能、电子性能和力学性能,从微观角度评价了非金属夹杂物的结构稳定性,揭示了非金属夹杂物对钢材力学性能的影响规律。结果表明,所分析夹杂物中,TiN的结合能绝对值最大、结构最稳定,其次为SiO_(2)和Al_(2)O_(3);MnS、Cu_(2)O、CuO和FeO的结合能绝对值较低,原子间化学键较弱,结构相对不稳定。能带结构分析表明,Al_(2)O_(3)、CaO、MgO、SiO_(2)、AlN、MgAl_(2)O_(4)、Ca_(2)SiO_(4)、CaAl_(4)O_(7)属于绝缘材料,Cu_(2)O、CaS、MnS属于半导体材料,FeO、CuO、FeS、TiN属于导体材料。弹性性能计算结果表明,TiN的弹性模量和硬度值最大,分别为517.70 GPa和31.77 GPa,表明TiN夹杂物刚性大,抵抗变形或破坏的能力较强,属脆性夹杂物;Cu_(2)O的弹性模量和硬度值最小,分别为25.06 GPa和0.24 GPa,属塑性夹杂物;复合非金属夹杂物CaAl_(4)O_(7)弹性模量和硬度值分别为124.58 GPa和5.52 GPa,塑性变形能力相对较差,属半塑性夹杂物。G/B(体积模量与剪切模量的比值)和泊松比结果表明,SiO_(2)的G/B值偏离0.57最多,泊松比最小,为0.02,夹杂物脆性严重。Cu_(2)O的泊松比最大为0.46,结合其弹性模量与硬度值可知,其弹性性能较好。研究结果为钢中非金属夹杂物的合理控制提供了理论依据和数据支撑。Based on the first principle calculation,the crystal structural properties,electronic properties and mechanical properties of non-metallic inclusions in steel were studied.The structural stability of non-metallic inclusions was evaluated from the microscopic point of view.The influence of non-metallic inclusions on the mechanical properties of steel was revealed.The results show that absolute value of binding energy is the largest and structure is the most stable of TiN,followed by SiO_(2)and Al_(2)O_(3).The absolute values of binding energy for MnS,Cu_(2)O,CuO and FeO are low,the chemical bonds between atoms are weak,and the structures are relatively unstable.The band structure analysis shows that Al_(2)O_(3),CaO,MgO,SiO_(2),AlN,MgAl_(2)O_(4),Ca_(2)SiO_(4)and CaAl_(4)O_(7)belong to insulating materials,Cu_(2)O,CaS and MnS belong to semiconductor materials,FeO,CuO,FeS and TiN belong to conductor materials.The results of elastic properties calculation show that the elastic modulus and hardness of TiN are the largest,which are 517.70 GPa and 31.77 GPa,respectively,indicating that TiN inclusions are brittle inclusions with high rigidity and strong resistance to deformation or failure.The elastic modulus and hardness of Cu_(2)O are the smallest,which are 25.06 GPa and 0.24 GPa,respectively,indicating that Cu_(2)O is plastic inclusion.The elastic modulus and hardness of composite non-metallic inclusion CaAl_(4)O_(7)are 124.58 GPa and 5.52 GPa,respectively,and plastic deformation ability is relatively poor,which are semi-plastic inclusion.The results of G/B(the ratio of bulk modulus to shear modulus)and Poisson's ratio show that the deviation of G/B value for SiO_(2)from 0.57 is the largest,and the Poisson's ratio is the smallest,which is 0.02,the inclusion is brittle.The maximum Poisson's ratio of Cu_(2)O is 0.46,combined with its elastic modulus and hardness,its elastic properties are better.The results provide theoretical basis and data support for the reasonable control of non-metallic inclusions in steel.

关 键 词：非金属夹杂物 晶体结构性能 电子性能 力学性能 第一性原理 

分 类 号：TG142.1[一般工业技术—材料科学与工程]