钒微合金钢中α-Fe/V4C3界面结构与稳定性的第一性原理计算

TG142.41; 为了探讨α-Fe/V4C3的界面稳定性,利用第一性原理平面波赝势方法优化(100)α-Fe/(100)V4C3三种不同原子堆积序列(Fe-on-C,Fe-on-V和Bridge)的界面构型.通过界面分离功分析α-Fe/V4 C3界面的结构稳定性,计算三种构型的界面分离功分别为4.29,1.43,2.70 eV,分离功越大表明界面稳定性越强,在α-Fe中析出的V4C3主要以Fe-on-C构型存在,其界面稳定性最强.通过态密度,差分电荷密度和电子局域化函数研究α-Fe/V4 C3的电子结构性质.结果表明:在Fe-on-C构型中,界面处Fe原子存在电荷贫化区,丢失的电荷转移到界面...

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Published in材料工程 Vol. 50; no. 5; pp. 172 - 177
Main Authors 唐帅, 刘佳敏, 李林鲜, 温希平, 彭庆, 刘振宇, 王国栋
Format Journal Article
LanguageChinese
Published 东北大学 轧制技术及连轧自动化国家重点实验室,沈阳 110819%法赫德国王石油矿产大学 物理系,沙特阿拉伯 达兰 31261 20.05.2022
Subjects
电子结构
界面分离功
高强度低合金钢
α-Fe/V4C3界面
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ISSN1001-4381
DOI10.11868/j.issn.1001-4381.2021.000278

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Abstract TG142.41; 为了探讨α-Fe/V4C3的界面稳定性,利用第一性原理平面波赝势方法优化(100)α-Fe/(100)V4C3三种不同原子堆积序列(Fe-on-C,Fe-on-V和Bridge)的界面构型.通过界面分离功分析α-Fe/V4 C3界面的结构稳定性,计算三种构型的界面分离功分别为4.29,1.43,2.70 eV,分离功越大表明界面稳定性越强,在α-Fe中析出的V4C3主要以Fe-on-C构型存在,其界面稳定性最强.通过态密度,差分电荷密度和电子局域化函数研究α-Fe/V4 C3的电子结构性质.结果表明:在Fe-on-C构型中,界面处Fe原子存在电荷贫化区,丢失的电荷转移到界面处,由于C原子具有强电负性,在界面处形成较强的混合离子/共价键,并且Fe和C原子的键合作用明显强于Fe和V原子.通过总态密度和分波态密度发现,Fe-d轨道与C-p轨道在-4.5～-2.5 eV的区域内发生电子轨道杂化,形成Fe—C共价键.
AbstractList TG142.41; 为了探讨α-Fe/V4C3的界面稳定性,利用第一性原理平面波赝势方法优化(100)α-Fe/(100)V4C3三种不同原子堆积序列(Fe-on-C,Fe-on-V和Bridge)的界面构型.通过界面分离功分析α-Fe/V4 C3界面的结构稳定性,计算三种构型的界面分离功分别为4.29,1.43,2.70 eV,分离功越大表明界面稳定性越强,在α-Fe中析出的V4C3主要以Fe-on-C构型存在,其界面稳定性最强.通过态密度,差分电荷密度和电子局域化函数研究α-Fe/V4 C3的电子结构性质.结果表明:在Fe-on-C构型中,界面处Fe原子存在电荷贫化区,丢失的电荷转移到界面处,由于C原子具有强电负性,在界面处形成较强的混合离子/共价键,并且Fe和C原子的键合作用明显强于Fe和V原子.通过总态密度和分波态密度发现,Fe-d轨道与C-p轨道在-4.5～-2.5 eV的区域内发生电子轨道杂化,形成Fe—C共价键.
Author 刘振宇
彭庆
李林鲜
王国栋
温希平
刘佳敏
唐帅
AuthorAffiliation 东北大学 轧制技术及连轧自动化国家重点实验室,沈阳 110819%法赫德国王石油矿产大学 物理系,沙特阿拉伯 达兰 31261
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Author_FL LIU Jiamin
WEN Xiping
LIU Zhenyu
TANG Shuai
WANG Guodong
PENG Qing
LI Linxian
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DocumentTitle_FL First principle calculation of structure and stability of α-Fe/V4 C3 interface invanadium microalloyed steel
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Keywords 电子结构
界面分离功
高强度低合金钢
α-Fe/V4C3界面
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Snippet TG142.41; 为了探讨α-Fe/V4C3的界面稳定性,利用第一性原理平面波赝势方法优化(100)α-Fe/(100)V4C3三种不同原子堆积序列(Fe-on-C,Fe-on-V和Bridge)的界面构型.通过界面分离功分析α-Fe/V4...
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Title 钒微合金钢中α-Fe/V4C3界面结构与稳定性的第一性原理计算
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