高压下TiC的弹性、电子结构及热力学性质的第一性原理计算

王斌; 刘颖; 叶金文

doi:10.7498/aps.61.186501

摘要

利用基于密度泛函理论的第一性原理平面波赝势方法并结合准谐徳拜模型研究了NaCl结构的TiC在高压下的弹性性质、电子结构和热力学性质. 计算所得零温零压下的晶格常数、体弹模量及弹性常数与实验值符合得很好. 零温下弹性常数和弹性模量随压强增大而增大. 通过态密度和电荷密度的分析, Ti-C键随压强增大而增强. 运用准谐德拜模型, 成功计算了TiC在高温高压下的体弹模量、熵、热膨胀系数、徳拜温度、 Grüneisen参数和比热容. 结果表明压强对体弹模量、热膨胀系数和徳拜温度的影响大于温度对其的影响. 热容随着压强升高而减小, 在高温高压下, 热容接近Dulong-Petit极限.

关键词:

Abstract

First-principle investigations of the elastic, electronic and thermodynamic properties of TiC in NaCl structure under high pressure are conducted by using the plane-wave pseudopotential method and quasi-harmonic Debye model. The obtained lattice parameters, elastic constants and moduli at p=0 GPa and T=0 K are in very good agreement with the available experimental data and other theoretical results. According to the analysis of the density of states, the Ti-C bond becomes stronger with pressure increasing. The values of bulk modulus, thermal expansion coefficient, Debye temperature, entropy, Grüneisen parameter and heat capacity (CV) at different pressures and temperatures are obtained successfully by using the quasi-harmonic Debye model. The influence of pressure on bulk modulus, thermal expansion parameter and Debye temperature is greater than that of temperature. The CV decreases with the increase of pressure under the same temperature and tends to the Dulong-Petit limit at high temperature.

Keywords:

作者及机构信息

1.
四川大学材料科学与工程学院, 成都 610065;

2.
先进特种材料及制备加工技术教育部重点实验室, 成都 610065

基金项目: 国家自然科学基金( 批准号: 51104103)和四川省科学研究项目(批准号: 2011GZ0114)资助的课题.

Authors and contacts

1.
School of Materials Science and Engineering, Sichuan University, Chengdu 610065, China;

2.
Key Laboratory of Advanced Special Material and Technology, Ministry of Education, Chengdu 610065, China

Funds: Project supported by the National Natural Science Foundation, China (Grant No. 51104103) and the Sichuan Provincial Science Research Program of China (Grant No. 2011GZ0114).

参考文献

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[42]	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]
[43]	Pugh S F 1954 Philos. Mag. 45 823
[44]	Haddadi K, Bouhemadou A, Louail L, Maamache M 2011 Intermetallics 19 476
[45]	SheinI R, Ivanovskii A L 2008 J. Phys.: Condens. Matter 20 415218
[46]	Minisini B, Roetting J, Tsobnang F 2008 Compu. Matter Sci. 43 812
[47]	Koster W, Franz H 1961 Metall Rev. 6 1
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[50]	Choy M M, Cook W R, Hearmon R F S, Jaffe H, Jerphagnon J, Kurtz S K, Liu T, Nelson D F 1979 Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology (vol 11) in: Hellwege K H, Hellwege A M. (ed) (Berlin: Springer)
[51]	Haines J, Leger J M, Bocquillon G 2001 Annu. Rev. Mater. Res. 31 1
[52]	Clerc D G, Ledbetter H M 1998 J. Phys. Chem. Solids 59 1071
[53]	Gilman J J, Roberts B W 1961 J. Appl. Phys. 32 1405
[54]	Jhi S H, Ihm J, Louie S G, Cohen M L 1999 Nature 399 132
[55]	Jhi S H, Louie S G, Cohen M L, Ihm J 2001 Phys. Rev. Lett. 86 3348
[56]	Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244

施引文献

[1]	Gotoh Y, Fujimura K, Koike M, Ohkoshi Y, Nagura M, Akamatsu K, Deki S 2001 Mater. Res. Bull. 36 2263
[2]	Koc R 1998 J. Mater. Sci. 33 1049
[3]	Sen W, Xu B Q, Yang B, Dai Y N, Sun H Y, Ma W H, Wan H L 2010 Light Met. 12 44 (in Chinese) [森维, 徐宝强, 杨斌, 戴永年, 孙红燕, 马文会, 万贺利 2010 轻金属 12 44]
[4]	Holt J B, Munir Z A 1986 J. Mater. Sci. 21 251
[5]	Yamada O, Miyamoto Y, Koizumi M 1987 J. Am. Ceram. Soc. 70 C-206
[6]	Aeiji A, Wada T, Mihara T, Miyamoto Y, Koizumi M, Yamada O 1989 J. Am. Ceram. Soc. 72 805
[7]	Klerk J D E 1965 Rev. Sci. Instrum. 36 1540
[8]	Dodd S P, Cankurtaran M, James B 2003 J. Mater. Sci. 38 1107
[9]	Chang Y A, Toth L E, Tyan Y S 1971 Metall Trans. 2 315
[10]	Wolf W, Podloucky R, Antretter T, Fischer F D 1999 Philos. Mag. B 79 839
[11]	Dubrovinskaia N A, Dubrovinsky L S, Saxena S K, Ahuja R, Johansson B 1999 J. Alloys. Compd. 289 24
[12]	Ahuja R, Eriksson O, Wills J M, Johansson B 1996 Phys. Rev. B 53 3072
[13]	Winkler B, Juarez-Arellano E A, Friedrich A, Bayarjargal L, Yan J, Clark S M 2009 J. Alloy. Compd. 478 392
[14]	Winkler B, Friderich A, Bayarjargal L, Juarez-Arellano E A 2010 High-Pressure Crystallography from Fundamental Phenomena to Technological Applications in Boldyreva E, Derap (Pedl). (Netherlands Springer)
[15]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condes. Matter 14 2717
[16]	Srivastava A, Chauhan M, Singh R K 2011 Phase Transitions 84 58
[17]	Li S N, Liu Y 2010 Acta Phys. Sin. 59 6882 (in Chinese) [李世娜, 刘永 2010 物理学报 59 6882]
[18]	Li X F, Liu Z L, Peng W M, Zhao A K 2011 Acta Phys. Sin. 60 076501 (in Chinese) [李晓凤, 刘中利, 彭卫民, 赵阿可 2011 物理学报 60 076501]
[19]	Marlo M, Milman V 2000 Phys. Rev. B 62 2899
[20]	White J A, Bird D M 1994 Phys. Rev. B 50 4954
[21]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[22]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[23]	Zhang X D, Shi H F, Quan S Y 2011 Journal of Shenyang University of Technology 33 50 (in Chinese) [张旭东, 史海峰, 权善玉 2011 沈阳工业大学学报 33 50]
[24]	Slaughter W S 2002 The Linearized Theory of Elasticity (Basel: Birkhäuser Verlag)
[25]	Voigt W 1928 Lehrburch der Kristallphysik [Leipzig Teubner]
[26]	Reuss A, Angew Z 1929 Math. Mech. 9 49
[27]	Hill R 1952 Proc. Phys. Soc. London 65 350
[28]	Sin'ko G V, Smirnov N A 2002 J. Phys.: Condes. Matter 14 6989
[29]	Blanco M A, Francisco E, Luana V 2004 Comput. Phys. Commun. 158 57
[30]	Hao A, Zhou T, Zhu Y, Zhang X, Liu R 2011 Mater. Chem. Phys. 129 99
[31]	Huang Z, Feng J, Pan W 2011 Solid State Commun. 151 1559
[32]	Huang Z, Feng J, Pan W 2011 Comput. Mater. Sci. 50 3056
[33]	Blanco M A, Martín Pendás A, Francisco E, Recio J M, Franco R 1996 J. Molec. Struct. (Theochem) 368 245
[34]	Flórez M, Recio J M, Francisco E, Blanco M A, Pendás A M 2002 Phys. Rev. B 66 144112
[35]	Francisco E, Sanjurjo G, Blanco M A 2001 Phys. Rev. B 63 094107
[36]	Otero-de-la-Roza A, Abbasi-Pérez D, Luaña V 2011 Comput. Phys. Commun. 182 2232
[37]	Zhukov V P, Gubanov V A, Jepsen O, Christensen N E, Andersen O K 1988 J. Phys. Chem. Solids 49 841
[38]	Grossman J C, Mizel A, Côté M, Cohen M L, Louie S G 1999 Phys. Rev. B 60 6343
[39]	Dridi Z, Bouhafs B, Ruterana P, Aourag H 2002 J. Phys.: Condens. Matter 14 10237
[40]	Guemmaz M, Mosser A, Ahujab R, Johansson B 1999 Solid State Commun. 110 299
[41]	Yang Y, Lu H, Yu C, Chen J M 2009 J. Alloy. Compd. 485 542
[42]	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]
[43]	Pugh S F 1954 Philos. Mag. 45 823
[44]	Haddadi K, Bouhemadou A, Louail L, Maamache M 2011 Intermetallics 19 476
[45]	SheinI R, Ivanovskii A L 2008 J. Phys.: Condens. Matter 20 415218
[46]	Minisini B, Roetting J, Tsobnang F 2008 Compu. Matter Sci. 43 812
[47]	Koster W, Franz H 1961 Metall Rev. 6 1
[48]	Ledbetter M H 1983 in: Reed R P, Clark A F (ed), Materials at Low Temperatures (Metals Park, OH American Society for Metals) p6
[49]	Chen K, Zhao L 2007 J. Phys. Chem. Solids 68 1805
[50]	Choy M M, Cook W R, Hearmon R F S, Jaffe H, Jerphagnon J, Kurtz S K, Liu T, Nelson D F 1979 Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology (vol 11) in: Hellwege K H, Hellwege A M. (ed) (Berlin: Springer)
[51]	Haines J, Leger J M, Bocquillon G 2001 Annu. Rev. Mater. Res. 31 1
[52]	Clerc D G, Ledbetter H M 1998 J. Phys. Chem. Solids 59 1071
[53]	Gilman J J, Roberts B W 1961 J. Appl. Phys. 32 1405
[54]	Jhi S H, Ihm J, Louie S G, Cohen M L 1999 Nature 399 132
[55]	Jhi S H, Louie S G, Cohen M L, Ihm J 2001 Phys. Rev. Lett. 86 3348
[56]	Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244

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