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Ti3(SnxAl1-x)C2固溶体电学、力学和热学性能的理论研究

王雪飞 马静婕 焦照勇 张现周

Ti3(SnxAl1-x)C2固溶体电学、力学和热学性能的理论研究

王雪飞, 马静婕, 焦照勇, 张现周
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  • 本文采用基于密度泛函理论的第一性原理平面波超软赝势方法对Ti3(SnxAl1-x)C2(x=0,0.25,0.5,0.75,1)固溶体的晶格结构、结构稳定性、电子结构、力学和热学性质进行了系统的理论研究.研究结果表明:Ti3(SnxAl1-x)C2固溶体具有金属性,都是热力学和力学稳定的脆性材料;Sn原子掺杂能在一定程度上提高材料的力学性能,当Sn原子掺杂浓度为0.75时有最大的体积模量,而掺杂浓度为0.5时有最大剪切模量.此外,Ti3(SnxAl1-x)C2固溶体都具有较高的熔点和德拜温度,其中Ti3AlC2,Ti3(Sn0.25Al0.75)C2和Ti3(Sn0.5Al0.5)C2在室温下的晶格热导率均能达到40 W/(mK)以上,是良好的导热性材料.
      通信作者: 焦照勇, zhy_jiao@htu.cn
    • 基金项目: 国家自然科学基金(批准号:11347004)和河南省教育厅自然科学研究计划(批准号:14B140007)资助的课题.
    [1]

    Nowotny V H 1971 J. Solid State Chem. 5 27

    [2]

    Jeitschko W, Nowotny H, Benesovsky F 1963 Monatsh. Chem. 94 672

    [3]

    Barsoum M W, Radovic M 2011 Annu. Rev. Mater. Res. 41 195

    [4]

    Chen J J, Duan J Z, Zhang X Z, Jiang X, Duan W S 2015 Acta Phys. Sin. 64 238101 (in Chinese)[陈俊俊, 段济正, 张学智, 姜欣, 段文山2015物理学报64 238101]

    [5]

    Yan X Z, Kuang X Y, Mao A J, Kuang F G, Wang Z H, Sheng X W 2013 Acta Phys. Sin. 62 107402 (in Chinese)[颜小珍, 邝小渝, 毛爱杰, 匡芳光, 王振华, 盛晓伟2013物理学报62 107402]

    [6]

    Jiao Z Y, Wang T X, Ma S H 2016 J. Alloys Compd. 687 47

    [7]

    Lapauw T, Vanmeensel K, Lambrinou K, Vleugels J 2015 J. Alloys Compd. 631 72

    [8]

    Barsoum M W 2013 MAX Phases:Properties of Machinable Ternary Carbides and Nitrides (Weinheim:John Wiley & Sons) pp15-32

    [9]

    Dhakal C, Aryal S, Sakidja R, Ching W Y 2015 J. Eur. Ceram. Soc. 35 3203

    [10]

    Slack G A 1979 Solid State Phys. 34 1

    [11]

    Liu Q, Cheng X L, Li D H, Wang F 2010 Mater. Rev.:Res. 24 70 (in Chinese)[刘强, 程新路, 李德华, 王峰2010材料导报24 70]

    [12]

    Jiao Z Y, Ma S H, Wang T X 2015 Solid State Sci. 39 97

    [13]

    Pietzka M A, Schuster J C 1994 J. Phase Equilib. 15 392

    [14]

    Tzenow N V, Barsoum M W 2000 J. Am. Ceram. Soc. 83 825

    [15]

    Bai Y L, He X D, Sun Y, Zhu C C, Li M W, Shi L P 2010 Solid State Sci. 12 1220

    [16]

    Dubois S, Cabioc'h T, Chartier P, Gauthier V, Jaouen M 2007 J. Am. Ceram. Soc. 90 2642

    [17]

    Zhou Y C, Chen J X, Wang J Y 2006 Acta Mater. 54 1317

    [18]

    Huang Z Y, Xu H, Zhai H X, Wang Y Z, Zhou Y 2015 Ceram. Int. l 41 3701

    [19]

    Zhang H Z, Wang S Q 2007 Acta Mater. 55 4645

    [20]

    Dubois S, Bei G P, Tromas C, Gauthier-Brunet V, Gadaud P 2010 Int. J. Appl. Ceram. Technol. 7 719

    [21]

    Jiao Z Y, Ma S H, Huang X F 2014 J. Alloys Compd. 583 607

    [22]

    Wang J Y, Zhou Y C 2004 Phys. Rev. B 69 214111

    [23]

    Cover M F, Warschkow O, Bilek M M M, Mckenzie D R 2008 Adv. Eng. Mater. 10 935

    [24]

    Pugh S F 1954 Philos. Mag. 45 823

    [25]

    Pettifor D G 1992 J. Mater. Sci. Technol. 8 345

    [26]

    Finkel P, Barsoum M W, El-Raghy T 2000 J. Appl. Phys. 87 1701

    [27]

    Kanoun M B, Jaouen M 2008 J. Phys. Condens. Matter 20 2905

    [28]

    Kanoun M B, Goumri-Said S, Reshak A H, Merad A E 2010 Solid State Sci. 12 887

    [29]

    Chong X Y, Jiang Y H, Zhou R, Feng J 2014 J. Alloys Compd. 610 684

    [30]

    Anderson O L 1963 J. Phys. Chem. Solids 24 909

    [31]

    Poirier J P 2000 Introduction to the Physics of the Earth's Interior (Cambridge:Cambridge University Press) p264

    [32]

    Morelli D T, Slack G A 2006 High Thermal Conductivity Materials (New York:Springer) p45

    [33]

    Belomestnykh V N, Tesleva E P 2004 Tech. Phys. 49 1098

    [34]

    Julian C L 1965 Phys. Rev. A 37 128

    [35]

    Du A B, Wan C L, Qu Z X, Pan W 2009 J. Am. Ceram. Soc. 92 2687

    [36]

    Fine M E, Brown L D, Marcus H L 1984 Scr. Metall. 18 951

    [37]

    Scabarozi T, Ganguly A, Hettinger J D, Lofland S E, Amini S, Finkel P, El-Raghy T, Barsoum M W 2008 J. Appl. Phys. 104 073713

  • [1]

    Nowotny V H 1971 J. Solid State Chem. 5 27

    [2]

    Jeitschko W, Nowotny H, Benesovsky F 1963 Monatsh. Chem. 94 672

    [3]

    Barsoum M W, Radovic M 2011 Annu. Rev. Mater. Res. 41 195

    [4]

    Chen J J, Duan J Z, Zhang X Z, Jiang X, Duan W S 2015 Acta Phys. Sin. 64 238101 (in Chinese)[陈俊俊, 段济正, 张学智, 姜欣, 段文山2015物理学报64 238101]

    [5]

    Yan X Z, Kuang X Y, Mao A J, Kuang F G, Wang Z H, Sheng X W 2013 Acta Phys. Sin. 62 107402 (in Chinese)[颜小珍, 邝小渝, 毛爱杰, 匡芳光, 王振华, 盛晓伟2013物理学报62 107402]

    [6]

    Jiao Z Y, Wang T X, Ma S H 2016 J. Alloys Compd. 687 47

    [7]

    Lapauw T, Vanmeensel K, Lambrinou K, Vleugels J 2015 J. Alloys Compd. 631 72

    [8]

    Barsoum M W 2013 MAX Phases:Properties of Machinable Ternary Carbides and Nitrides (Weinheim:John Wiley & Sons) pp15-32

    [9]

    Dhakal C, Aryal S, Sakidja R, Ching W Y 2015 J. Eur. Ceram. Soc. 35 3203

    [10]

    Slack G A 1979 Solid State Phys. 34 1

    [11]

    Liu Q, Cheng X L, Li D H, Wang F 2010 Mater. Rev.:Res. 24 70 (in Chinese)[刘强, 程新路, 李德华, 王峰2010材料导报24 70]

    [12]

    Jiao Z Y, Ma S H, Wang T X 2015 Solid State Sci. 39 97

    [13]

    Pietzka M A, Schuster J C 1994 J. Phase Equilib. 15 392

    [14]

    Tzenow N V, Barsoum M W 2000 J. Am. Ceram. Soc. 83 825

    [15]

    Bai Y L, He X D, Sun Y, Zhu C C, Li M W, Shi L P 2010 Solid State Sci. 12 1220

    [16]

    Dubois S, Cabioc'h T, Chartier P, Gauthier V, Jaouen M 2007 J. Am. Ceram. Soc. 90 2642

    [17]

    Zhou Y C, Chen J X, Wang J Y 2006 Acta Mater. 54 1317

    [18]

    Huang Z Y, Xu H, Zhai H X, Wang Y Z, Zhou Y 2015 Ceram. Int. l 41 3701

    [19]

    Zhang H Z, Wang S Q 2007 Acta Mater. 55 4645

    [20]

    Dubois S, Bei G P, Tromas C, Gauthier-Brunet V, Gadaud P 2010 Int. J. Appl. Ceram. Technol. 7 719

    [21]

    Jiao Z Y, Ma S H, Huang X F 2014 J. Alloys Compd. 583 607

    [22]

    Wang J Y, Zhou Y C 2004 Phys. Rev. B 69 214111

    [23]

    Cover M F, Warschkow O, Bilek M M M, Mckenzie D R 2008 Adv. Eng. Mater. 10 935

    [24]

    Pugh S F 1954 Philos. Mag. 45 823

    [25]

    Pettifor D G 1992 J. Mater. Sci. Technol. 8 345

    [26]

    Finkel P, Barsoum M W, El-Raghy T 2000 J. Appl. Phys. 87 1701

    [27]

    Kanoun M B, Jaouen M 2008 J. Phys. Condens. Matter 20 2905

    [28]

    Kanoun M B, Goumri-Said S, Reshak A H, Merad A E 2010 Solid State Sci. 12 887

    [29]

    Chong X Y, Jiang Y H, Zhou R, Feng J 2014 J. Alloys Compd. 610 684

    [30]

    Anderson O L 1963 J. Phys. Chem. Solids 24 909

    [31]

    Poirier J P 2000 Introduction to the Physics of the Earth's Interior (Cambridge:Cambridge University Press) p264

    [32]

    Morelli D T, Slack G A 2006 High Thermal Conductivity Materials (New York:Springer) p45

    [33]

    Belomestnykh V N, Tesleva E P 2004 Tech. Phys. 49 1098

    [34]

    Julian C L 1965 Phys. Rev. A 37 128

    [35]

    Du A B, Wan C L, Qu Z X, Pan W 2009 J. Am. Ceram. Soc. 92 2687

    [36]

    Fine M E, Brown L D, Marcus H L 1984 Scr. Metall. 18 951

    [37]

    Scabarozi T, Ganguly A, Hettinger J D, Lofland S E, Amini S, Finkel P, El-Raghy T, Barsoum M W 2008 J. Appl. Phys. 104 073713

  • 引用本文:
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出版历程
  • 收稿日期:  2016-06-27
  • 修回日期:  2016-07-25
  • 刊出日期:  2016-10-05

Ti3(SnxAl1-x)C2固溶体电学、力学和热学性能的理论研究

  • 1. 河南师范大学物理与材料科学学院, 新乡 453007;
  • 2. 河南质量工程职业学院, 平顶山 467000
  • 通信作者: 焦照勇, zhy_jiao@htu.cn
    基金项目: 

    国家自然科学基金(批准号:11347004)和河南省教育厅自然科学研究计划(批准号:14B140007)资助的课题.

摘要: 本文采用基于密度泛函理论的第一性原理平面波超软赝势方法对Ti3(SnxAl1-x)C2(x=0,0.25,0.5,0.75,1)固溶体的晶格结构、结构稳定性、电子结构、力学和热学性质进行了系统的理论研究.研究结果表明:Ti3(SnxAl1-x)C2固溶体具有金属性,都是热力学和力学稳定的脆性材料;Sn原子掺杂能在一定程度上提高材料的力学性能,当Sn原子掺杂浓度为0.75时有最大的体积模量,而掺杂浓度为0.5时有最大剪切模量.此外,Ti3(SnxAl1-x)C2固溶体都具有较高的熔点和德拜温度,其中Ti3AlC2,Ti3(Sn0.25Al0.75)C2和Ti3(Sn0.5Al0.5)C2在室温下的晶格热导率均能达到40 W/(mK)以上,是良好的导热性材料.

English Abstract

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