铼团簇可能性的第一性原理计算
详细信息 查看官网全文
- 英文论文题名：First Principle Calculation of the Possibility of Rhenium Clustering
- 论文作者：王子 ; 江勇 ; 刘锋 ; 黄再旺 ; 江亮
- 英文论文作者：Wang Zi ; Jiang Yong ; Liu Feng ; Huang Zaiwang ; Jiang Liang ; State Key Laboratory of Powder Metallurgy ; Central South University ; Powder Metallurgy Research Institute ; Central South University ; School of Materials Science and Engineering ; Central South University
- 年：2015
- 作者机构：中南大学粉末冶金国家重点实验室;中南大学粉末冶金研究院;中南大学材料科学与工程学院;
- 论文关键词：第一性原理 ; 镍基高温合金 ; 铼 ; 团簇 ; 结合能
- 英文论文关键词：first principle ; nickle base superalloy ; rhenium ; cluster ; binding energy
- 会议召开时间：2015-05-20
- 会议录名称：第十三届中国高温合金年会论文集
- 英文会议录名称：Proceedings of the 13th China Superalloys Conference
- 语种：中文
- 分类号：TG132.3
- 学会代码：ZGJS
- 会议名称：第十三届中国高温合金年会
- 会议地点：中国北京
- 主办单位：中国金属学会高温材料分会
- 学会名称：中国金属学会
- 页数：4
- 文件大小：261k
- 原文格式：O
- 会议级别：全国
摘要
建立铼团簇模型,通过第一性原理来计算团簇结合能来判断镍基高温合金中铼团簇的可能性。结果表明,在Ni超胞中,铼团簇的结合能为负值,团簇模型在能量上不稳定。在考虑空位和溶质原子W、Mo、Cr、Ta的模型中,铼团簇的结合能仍为负值,说明空位及溶质原子的存在并不能促进铼团簇的形成。在本文建立的模型中,镍基高温合金中的铼原子倾向于弥散分布。
The possibility of rhenium clustering was investigated by the binding energy using first-principle calculation.The calculation results indicate that the binding energy of rhenium clusters is negative and the model is energetically unstable in nickel supercell.However,the structure of Re clusters containing vacancy and other solute atoms,like W、 Mo、 Cr、 Ta dose not show a positive binding energy,which means the vacancy and other solute atom cannot contribute to the rhenium clustering.In the mode considered in the current study,the rhenium is randomly distributed in the nickel base superalloy.
The possibility of rhenium clustering was investigated by the binding energy using first-principle calculation.The calculation results indicate that the binding energy of rhenium clusters is negative and the model is energetically unstable in nickel supercell.However,the structure of Re clusters containing vacancy and other solute atoms,like W、 Mo、 Cr、 Ta dose not show a positive binding energy,which means the vacancy and other solute atom cannot contribute to the rhenium clustering.In the mode considered in the current study,the rhenium is randomly distributed in the nickel base superalloy.
引文
[1]Reed R C.The superalloys:fundamentals and applications[M].Cambridge University Press,2006.
[2]Mottura A,Finnis M W,et al.On the possibility of rhenium clustering in nickel-based superalloys[J].Acta Materialia,2012,60(6):2866~2872.
[3]Blavette D,Caron P,et al.An atom probe investigation of the role of rhenium additions in improving creep resistance of Ni-base superalloys[J].Scripta Metallurgica,1986,20(10):1395~1400.
[4]Volek A,Pyczak F,et al.Partitioning of Re betweenγandγ'phase in nickel-base superalloys[J].Scripta Materialia,2005,52(2):141~145.
[5]Mottura A,Miller M K,et al.Atom probe tomography analysis of possible rhenium clustering in nickel-based superalloys[R].Oak Ridge National Laboratory(ORNL):Shared Research Equipment Collaborative Research Center,2008.
[6]Mottura A,Wu R T,et al.A critique of rhenium clustering in Ni-Re alloys using extended X-ray absorption spectroscopy[J].Acta Materialia,2008,56(11):2669~2675.
[7]Ge B H,Luo Y S,et al.Distribution of rhenium in a single crystal nickel-based superalloy[J].Scripta Materialia,2010,63(10):969~972.
[8]Mottura A,Warnken N,et al.Atom probe tomography analysis of the distribution of rhenium in nickel alloys[J].Acta Materialia,2010,58(3):931~942.
[9]Koteski V,Mahnke H E,et al.Experimental and theoretical study of lattice relaxation around refractory atoms in nickel[J].Acta Materialia,2008,56(17):4601~4607.
[10]Haglund J,Guillermet A F,et al.Theory of bonding in transition-metal carbides and nitrides[J].Physical Review B,1993,48(16):11685.
[2]Mottura A,Finnis M W,et al.On the possibility of rhenium clustering in nickel-based superalloys[J].Acta Materialia,2012,60(6):2866~2872.
[3]Blavette D,Caron P,et al.An atom probe investigation of the role of rhenium additions in improving creep resistance of Ni-base superalloys[J].Scripta Metallurgica,1986,20(10):1395~1400.
[4]Volek A,Pyczak F,et al.Partitioning of Re betweenγandγ'phase in nickel-base superalloys[J].Scripta Materialia,2005,52(2):141~145.
[5]Mottura A,Miller M K,et al.Atom probe tomography analysis of possible rhenium clustering in nickel-based superalloys[R].Oak Ridge National Laboratory(ORNL):Shared Research Equipment Collaborative Research Center,2008.
[6]Mottura A,Wu R T,et al.A critique of rhenium clustering in Ni-Re alloys using extended X-ray absorption spectroscopy[J].Acta Materialia,2008,56(11):2669~2675.
[7]Ge B H,Luo Y S,et al.Distribution of rhenium in a single crystal nickel-based superalloy[J].Scripta Materialia,2010,63(10):969~972.
[8]Mottura A,Warnken N,et al.Atom probe tomography analysis of the distribution of rhenium in nickel alloys[J].Acta Materialia,2010,58(3):931~942.
[9]Koteski V,Mahnke H E,et al.Experimental and theoretical study of lattice relaxation around refractory atoms in nickel[J].Acta Materialia,2008,56(17):4601~4607.
[10]Haglund J,Guillermet A F,et al.Theory of bonding in transition-metal carbides and nitrides[J].Physical Review B,1993,48(16):11685.