C、Mn对γ-Fe层错能影响的第一性原理研究  

First-Principles Study on Effect of C and Mn on Stacking Fault Energy ofγ-Fe

作　　者：蒋人豪 卢冠杰 董瀚[1] 史文[1] 王洋[2] JIANG Renhao;LU Guanjie;DONG Han;SHI Wen;WANG Yang(School of Materials Science and Engineering,Shanghai University,Shanghai 200444,China;School of Computer Engineering and Science,Shanghai University,Shanghai 200444,China)

机构地区：[1]上海大学材料科学与工程学院,上海200444 [2]上海大学计算机工程与科学学院,上海200444

出　　处：《上海金属》2023年第6期79-84,共6页Shanghai Metals

摘　　要：采用第一性原理方法研究了C、Mn对γ-Fe层错能的影响及其对变形机制的影响。结果表明:反铁磁γ-Fe的内廪层错能γISF为122 mJ/m^(2)。γ-Fe的变形机制以滑移为主,但也有微弱的孪晶形成能力。C在层错区域外最稳定,使γISF提高约20 mJ/m^(2)。加入C后变形更易滑移,但孪晶形成能力弱于γ-Fe。Mn在层错面上最稳定,使γ-Fe的γISF降低约70 mJ/m^(2)。加入Mn后变形仍以滑移为主,但孪晶形成能力强于γ-Fe。Effect of C and Mn on stacking fault energy ofγ-Fe and their effect on the deformation mechanism were investigated by using the first-principles method.The results showed that the intrinsic stacking fault energyγISF of antiferromagneticγ-Fe was 122 mJ/m^(2).The deformation mechanism ofγ-Fe was mainly slip,but also accompanied with weak twinning ability.C was the most stable outside the stacking fault region,increasing theγISF by about 20 mJ/m^(2).The addition of C made slip easier during deformation,while the twinning ability was weaker than that ofγ-Fe.Mn was the most stable on the stacking fault plane,making theγISF decreased by about 70 mJ/m^(2).After the addition of Mn,the deformation was still predominantly slip,but the twinning ability was stronger than that ofγ-Fe.

关 键 词：第一性原理 γ-Fe 层错能 变形机制 

分 类 号：O647.32[理学—物理化学]