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TiN多型体高压相变的第一性原理计算

顾雄 高尚鹏

TiN多型体高压相变的第一性原理计算

顾雄, 高尚鹏
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  • 基于密度泛函理论框架下的赝势平面波方法,计算了B1(氯化钠结构)、B2(氯化铯结构)、B3(闪锌矿结构)、Bk(六方氮化硼结构)、Bh(碳化钨结构)和B81(砷化镍结构)6种TiN多型体的晶体结构、体积弹性模量和相对稳定性.计算指出,不存在B4(纤锌矿)结构的TiN.通过不同外压下的晶格弛豫得到每种结构的焓,发现外压
    • 基金项目: 国家自然科学基金(批准号:10804018)和教育部留学回国人员科研启动基金资助的课题.
    [1]

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    [2]

    Rickerby D S, Burnett P J 1987 Surf. Coat. Technol. 33 191

    [3]

    Valvoda V 1996 Surf. Coat. Technol. 80 61

    [4]

    Yan P X, Wu Z G, Xu J W, Zhang Y J, Li X, Zhang W W 2004 J. Synth. Cryst. 33 974(in Chinese)[闫鹏勋、吴志国、徐建伟、张玉娟、李 鑫、张伟伟 2004 人工晶体学报 33 974]

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    Pickard C J, Needs R J 2010 Nat. Mater. 9 624

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    Silas P, Yates J R, Haynes P D 2008 Phys. Rev. B 78 174101

    [7]

    Yu R, Zhan Q, De Jonghe L C 2007 Angew Chem. Int. Edit 46 1136

    [8]

    Alptekin S, Durandurdu M 2009 Solid State Commun. 149 345

    [9]

    Ma X G, Liang P, Miao L, Bie S W, Zhang C K, Xu L, Jiang J J 2009 Phys. Status Solidi B 246 2132

    [10]

    Guan P F, Wang C Y, Yu T 2008 Chin. Phys. B 17 3040

    [11]

    Zhu J, Yu J X, Wang Y J, Chen X R, Jing F Q 2008 Chin. Phys. B 17 2216

    [12]

    Feng H J, Liu F M 2009 Chin. Phys. B 18 1574

    [13]

    Tan L N, Hu C E, Yu B R, Chen X R 2007 Chin. Phys. 16 3772

    [14]

    Chen D, Chen J D, Zhao L H, Wang C L, Yu B H, Shi D H 2009 Chin. Phys. B 18 0738

    [15]

    Ji Z H, Zeng X H, Hu Y J, Tan M Q 2008 Acta Phys. Sin. 57 3753 (in Chinese) [季正华、曾祥华、胡永金、谭明秋 2008 物理学报 57 3753]

    [16]

    Ji G F, Zhang Y L, Cui H L, Li X F, Zhao F, Meng C M, Song Z F 2009 Acta Phys. Sin. 58 4103 (in Chinese) [姬广福、张艳 丽、崔红玲、李晓凤、赵 峰、孟川民、宋振飞 2009 物理学报 58 4103] [17] Lü M Y, Chen Z W, Li L X, Liu R P, Wang W K 2006 Acta Phys. Sin.55 3576 (in Chinese)[吕梦雅、陈洲文、李立新、刘日平、王文魁 2006 物理学报 55 3576]

    [17]

    Stampfl C, Mannstadt W, Asahi R, Freeman A J 2001 Phys. Rev. B 63 155106

    [18]

    Marlo M, Milman V 2000 Phys. Rev. B 62 2899

    [19]

    Liu L M, Wang S Q, Ye H Q 2005 J. Phys.: Condens. Matter. 17 5335

    [20]

    Wang A J, Shang S L, Du Y, Kong Y, Zhang L J, Chen L, Zhao D D, Liu Z K 2010 Comput. Mater. Sci. 48 705

    [21]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [22]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [23]

    Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 133

    [24]

    Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567

    [25]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [26]

    Schöenberg N 1954 Acta Chem. Scand. 8 213

    [27]

    Guo Z T, Peng F, Chen H H 2010 J. Southwest Univ. National. (Nat. Sci. Edit.) 36 145[郭振堂、彭 放、陈海花 2010 西南民族大学学报(自然科学版)36 145]

    [28]

    Chen H H, Peng F, Mao H K, Shen G Y, Liermann H P, Li Z, Shu J F 2010 J. Appl. Phys. 107 113503

    [29]

    Jeanloz R, Ahrens T, Mao H K, Bell P M 1979 Science 206 829

    [30]

    Sato Y, Jeanloz R 1981 J. Geophys. Res. 86 B 11773

    [31]

    Liu H, Mao H, Maddury M, Ding Y, Meng Y, Höusermann D 2004 Phys. Rev. B 70 094114

    [32]

    Alfè D, Alfredsson M, Brodholt J, Gillan M J, Towler M D, Needs R J 2005 Phys. Rev. B 72 014114

    [33]

    Murakami M, Hirose K, Ono S, Tsuchiya T, Isshiki M, Watanuki T 2004 Phys. Earth. Planet. Inter. 146 273

  • [1]

    Schwarz K 1987 Crit. Rev. Solid State Mater. Sci. 13 211

    [2]

    Rickerby D S, Burnett P J 1987 Surf. Coat. Technol. 33 191

    [3]

    Valvoda V 1996 Surf. Coat. Technol. 80 61

    [4]

    Yan P X, Wu Z G, Xu J W, Zhang Y J, Li X, Zhang W W 2004 J. Synth. Cryst. 33 974(in Chinese)[闫鹏勋、吴志国、徐建伟、张玉娟、李 鑫、张伟伟 2004 人工晶体学报 33 974]

    [5]

    Pickard C J, Needs R J 2010 Nat. Mater. 9 624

    [6]

    Silas P, Yates J R, Haynes P D 2008 Phys. Rev. B 78 174101

    [7]

    Yu R, Zhan Q, De Jonghe L C 2007 Angew Chem. Int. Edit 46 1136

    [8]

    Alptekin S, Durandurdu M 2009 Solid State Commun. 149 345

    [9]

    Ma X G, Liang P, Miao L, Bie S W, Zhang C K, Xu L, Jiang J J 2009 Phys. Status Solidi B 246 2132

    [10]

    Guan P F, Wang C Y, Yu T 2008 Chin. Phys. B 17 3040

    [11]

    Zhu J, Yu J X, Wang Y J, Chen X R, Jing F Q 2008 Chin. Phys. B 17 2216

    [12]

    Feng H J, Liu F M 2009 Chin. Phys. B 18 1574

    [13]

    Tan L N, Hu C E, Yu B R, Chen X R 2007 Chin. Phys. 16 3772

    [14]

    Chen D, Chen J D, Zhao L H, Wang C L, Yu B H, Shi D H 2009 Chin. Phys. B 18 0738

    [15]

    Ji Z H, Zeng X H, Hu Y J, Tan M Q 2008 Acta Phys. Sin. 57 3753 (in Chinese) [季正华、曾祥华、胡永金、谭明秋 2008 物理学报 57 3753]

    [16]

    Ji G F, Zhang Y L, Cui H L, Li X F, Zhao F, Meng C M, Song Z F 2009 Acta Phys. Sin. 58 4103 (in Chinese) [姬广福、张艳 丽、崔红玲、李晓凤、赵 峰、孟川民、宋振飞 2009 物理学报 58 4103] [17] Lü M Y, Chen Z W, Li L X, Liu R P, Wang W K 2006 Acta Phys. Sin.55 3576 (in Chinese)[吕梦雅、陈洲文、李立新、刘日平、王文魁 2006 物理学报 55 3576]

    [17]

    Stampfl C, Mannstadt W, Asahi R, Freeman A J 2001 Phys. Rev. B 63 155106

    [18]

    Marlo M, Milman V 2000 Phys. Rev. B 62 2899

    [19]

    Liu L M, Wang S Q, Ye H Q 2005 J. Phys.: Condens. Matter. 17 5335

    [20]

    Wang A J, Shang S L, Du Y, Kong Y, Zhang L J, Chen L, Zhao D D, Liu Z K 2010 Comput. Mater. Sci. 48 705

    [21]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [22]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [23]

    Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 133

    [24]

    Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567

    [25]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [26]

    Schöenberg N 1954 Acta Chem. Scand. 8 213

    [27]

    Guo Z T, Peng F, Chen H H 2010 J. Southwest Univ. National. (Nat. Sci. Edit.) 36 145[郭振堂、彭 放、陈海花 2010 西南民族大学学报(自然科学版)36 145]

    [28]

    Chen H H, Peng F, Mao H K, Shen G Y, Liermann H P, Li Z, Shu J F 2010 J. Appl. Phys. 107 113503

    [29]

    Jeanloz R, Ahrens T, Mao H K, Bell P M 1979 Science 206 829

    [30]

    Sato Y, Jeanloz R 1981 J. Geophys. Res. 86 B 11773

    [31]

    Liu H, Mao H, Maddury M, Ding Y, Meng Y, Höusermann D 2004 Phys. Rev. B 70 094114

    [32]

    Alfè D, Alfredsson M, Brodholt J, Gillan M J, Towler M D, Needs R J 2005 Phys. Rev. B 72 014114

    [33]

    Murakami M, Hirose K, Ono S, Tsuchiya T, Isshiki M, Watanuki T 2004 Phys. Earth. Planet. Inter. 146 273

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  • 收稿日期:  2010-08-30
  • 修回日期:  2010-09-03
  • 刊出日期:  2011-05-15

TiN多型体高压相变的第一性原理计算

  • 1. 复旦大学材料科学系,上海 200433
    基金项目: 

    国家自然科学基金(批准号:10804018)和教育部留学回国人员科研启动基金资助的课题.

摘要: 基于密度泛函理论框架下的赝势平面波方法,计算了B1(氯化钠结构)、B2(氯化铯结构)、B3(闪锌矿结构)、Bk(六方氮化硼结构)、Bh(碳化钨结构)和B81(砷化镍结构)6种TiN多型体的晶体结构、体积弹性模量和相对稳定性.计算指出,不存在B4(纤锌矿)结构的TiN.通过不同外压下的晶格弛豫得到每种结构的焓,发现外压

English Abstract

参考文献 (33)

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