Ab initio calculation of pressure-induced phase transition of TiN polytypes

Gu Xiong; Gao Shang-Peng

doi:10.7498/aps.60.057102

Abstract

Based on a plane wave pseudopotential method within the framework of density functional theory, equilibrium structure, bulk modulus, and relative stability were calculated for 6 kinds of TiN polytypes including B1 (NaCl structure), B2 (CsCl structure), B3 (zincblende structure), Bk (hexagonal BN structure), Bh (WC structure) and B81 (NiAs structure). Theoretical calculation also showed that TiN can not exist in B4 (wurtizite) structure. Through geometry optimization under hydrostatic pressure, the enthalpy of each TiN phase at different pressures was obtained. It was found that TiN with B1 structure is the most stable phase at pressure lower than about 345 GPa, whereas B2 TiN is the most stable at pressure above 345 GPa. Volume discontinuity and bulk modulus change can be observed during the transition from B1 to B2 phase.

Keywords:

Authors and contacts

1.
Department of Materials Science, Fudan University, Shanghai 200433, China

References

[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 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 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 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

Cited By

[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 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 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 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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Vol. 60, Issue 5 - 2011-03-05

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