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高压下碳化锆热力学性质的第一性原理计算 被引量:1

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摘要 用平面波密度泛函理论计算了碳化锆的弹性常数、晶格常数,所得结果与实验和其他理论值相一致;通过准谐德拜模型研究了相对体积与压强,热膨胀系数分别与压强和温度,以及热容与温度的变化关系,结果表明高压下温度对热膨胀系数的影响很小.
出处 《中国科学(G辑)》 CSCD 北大核心 2009年第6期809-812,共4页
基金 国家自然科学基金资助项目(批准号:10776022)
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  • 1Price D L, Cooper B R, Wills J M. Full-potential linear-muffin-tin-orbital study of brittle fracture in titanium carbide. Phys Rev B, 1992, 46:11368-11375
  • 2He X M, Shu L, Li H B, et al. High corrosion resistant ZrC films synthesized by ion-beamassisted deposition. J Mater Res, 1999, 14: 615-618
  • 3Mecabiha S, Amrane N, Nabi Z, et al. Description of structural and electronic properties of TiC and ZrC by generalized gradient approximation. Physica A, 2000, 28:5392-5396
  • 4Alward J F, Fong C Y, El-Batanouny M, et al. Band structures and optical properties of two transition-metal carbides-TiC and ZrC. Phys Rev B, 1975, 12:1105-1117
  • 5Wipf H, Klein M V, Williams W S. Vacancy-induced and two-phonon raman scattering in ZrCx, NbCx, HfCx and TaCx. Phys Status Solidi B, 1981, 108:489-500
  • 6Modine F A, Haywood T W, Allison C Y. Optical and electrical properties of single-crystalline zirconium carbide. Phys Rev B, 1985, 32: 7743-7747
  • 7Leonard N, Grossman L N. High-temperature thermophysical properties of zirconium carbide. J Am Ceram Soc, 1995, 48:236-242
  • 8Hohenberg P, Kohn W. Inhomogeneous electron gas. Phys Rev B, 1964, 136:864-871
  • 9Kohn W, Sham L J. Self-consistent equations including exchange and correlation effects. Phys Rev A, 1965, 140:1133-1138
  • 10Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B, 1990, 41:7892-7895

同被引文献15

  • 1孙守仁.核反应堆材料手册[M].北京:原子能出版社,1987:26.
  • 2伊赫桑巴伦.纯物质热化学数据手册[M].北京:科学出版社,2003.
  • 3PRIC D L, COOPER B R, WILLS J M. Full-potentential linear-muffin-tin-orbital study of brittle fracture in titanium carbide[ J ]. Physical Review B, 1992, 46 : 11368-11375.
  • 4PIERSON H O. Handbook of refractory carbides and ni- trides [M ]. Westwood: William Andrew Publishing/ Noyes, 1996:68.
  • 5HE Xiaoming, SHU Li, LI Haibao, et al. High corrosion resistant ZrC films synthesized by ion-beamassisted depo- sition[J]. Journal of Materials Research, 1999, 14:615- 618.
  • 6MECABIHA S, AMRANE N, NABI Z, et al. Descrip- tion of structural and electronic properties of TiC and ZrC by generalized gradient approximation [ J ] Physica A, 2000, 28:5392-5396.
  • 7MODINE F A, HAYWOOD T W, ALLISON C Y. Opti- cal and electrical properties of single-crystalline zirconium carbide[ J ]. Physical Review B, 1985, 32:7743-7747.
  • 8LEONARD N GROSSMAN. High-temperature thermo- physical properties of zirconium carbide [ J ]. Journal of the American Ceramic Society, 1995, 48:236-242.
  • 9CHANG R, GRAHAM L J. Low-temperature elastic properties of ZrC and TiC[ J ]. Journal of Applied Phys- ics, 1966, 37:3778-3783.
  • 10BLANCO M A, FRANCISCO E, LUANA V. GIBBS: Isothermal-isobaric thermodynamics of solids from ener- gy curves using a quasiharmonic Debye model [ J ]. Computer Physics Communications, 2004, 158 ( 1 ) : 57- 72.

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