钢中过渡金属氮化物结构和物性的第一性原理计算  

First-principles calculation on structures andphysical properties of transition metal nitrides in steel

作　　者：王栋甲 李群 焦晓飞 王书桓 倪国龙 WANG Dongjia;LI Qun;JIAO Xiaofei;WANG Shuhuan;NI Guolong(College of Metallurgy and Energy,North China University of Science and Technology,Tangshan 063210,China;Tangshan Key Laboratory of Special Metallurgy and Material Preparation,Tangshan 063210,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]唐山市特种冶金及材料制备重点实验室,河北唐山063210

出　　处：《功能材料》2025年第4期4103-4110,共8页Journal of Functional Materials

基　　金：国家自然科学基金项目(52104329,52304351);河北省自然科学基金项目(E2022209136);河北省教育厅科学研究项目(BJK2023073);唐山市科技计划项目(22130202G);冶金与能源学院青年教师发展基金(YJY20244323)。

摘　　要：钢中过渡金属氮化物(TiN、NbN、TaN、VN)的性质对于深入理解材料的微观结构和性能具有重要意义。采用第一性原理计算方法,深入分析了钢中过渡金属氮化物的晶体结构、力学性能和电子特性,揭示了这些氮化物的稳定性。研究发现,TiN具有最大的形成焓绝对值,显示出最高的结构稳定性。能带结构分析表明,TiN、NbN、TaN和VN均为导体材料,呈现金属导电性质。弹性性能计算揭示了VN的体积模量为315 GPa,显示出较大的不可压缩性。此外,TiN和VN的剪切模量为184 GPa,表明他们在抵抗剪切形变能力方面优于NbN和TaN。弹性各向异性计算说明TiN比NbN的微观结构更均匀,而VN具有比TaN更均匀的微观结构。电荷密度分析确认了Ti-N、Nb-N、Ta-N和V-N键的共价特性。布局数计算进一步揭示了TiN、NbN、TaN和VN中存在离子键和共价键的相互作用。这些结果有助于实现钢中过渡金属氮化物的合理控制,对提升含氮不锈钢性能具有重要意义。The nature of transition metal nitrides(TiN,NbN,TaN,VN)is important to deeply understand the microstructure and properties of materials in steel.Based on the first-principles calculation,the crystal structure,mechanical properties and electronic properties of transition metal nitrides in steel are analyzed in this work.The stability of transition metal nitrides is revealed.The results indicate that TiN has the largest absolute value of enthalpy of formation,which exhibits the highest structural stability,followed by NbN and VN.The band structure analysis indicates that TiN,NbN,TaN and VN belong to metallic materials.The elastic properties calculation reveals that VN has the largest bulk modulus of 315 GPa,showing the larger incompressibility.Moreover,the shear modulus of TiN and VN are the largest of 184 GPa,which indicate that they have better ability to resist shear deformation than NbN and TaN.Elastic anisotropy calculations show that TiN has more homogeneous microstructure than NbN,while VN possesses more homogeneous microstructure than TaN.In addition,charge density analyses confirm that Ti-N,Nb-N,Ta-N and V-N bonds have covalent properties.Mulliken population calculations further reveal the existence of ionic and covalent bonding interactions in TiN,NbN,TaN and VN.The results can realize the reasonable control of transition metal nitrides in steel,which is significant to improve the performance of nitrogen-containing stainless steels.

关 键 词：氮化物 晶体结构 力学性能 电子特性 第一性原理计算 

分 类 号：O56[理学—原子与分子物理]