Ab-initio calculation of the coefficients of thermal expansion for MeB2 (Me–Ti, Zr) and LaB6 borides and LaB6–MeB2 eutectic composites

详细信息    查看全文

• 作者：D. A. Zakaryan (1)
  V. V. Kartuzov (1) vvk@ipms.kiev.ua
  A. V. Khachatryan (1)
• 关键词：a priori pseudopotential – electron–ion system – coefficient of thermal expansion – eutectic
• 刊名：Powder Metallurgy and Metal Ceramics
• 出版年：2012
• 出版时间：September 2012
• 年：2012
• 卷：51
• 期：5-6
• 页码：301-306
• 全文大小：212.0 KB
• 参考文献：1. T. A. Serebryakova, V. A. Neronov, and P. D. Pishev, High-Temperature Borides [in Russian], Metallurgiya, Moscow (1991), p. 368.
  2. D. A. Zakaryan, A Priori Model Pseudopotential in the Theory of Cubic Crystals [in Russian], Author’s Abstract of PhD Thesis, Kiev (1987), p. 19.
  3. C. Kittel, Introduction to Solid State Physics, Wiley, New York (1976).
  4. Zhai Zhang-Yin, Peng Ju, and Zuo Fen, “Pressure and temperature effects on NaCl-type transition metal carbide from first-principles calculation,” Physica B, Doi:10.1016/j.physb.2010.08.047.
  5. D. Zakarian, V. Kartuzov, E. Kartuzov, et al., “Calculation of composition in LaB6–TiB2 and LaB6– ZrB2 eutectics by means of pseudopotential method,” J. Eur. Ceram. Soc., Doi: 10.1016/j.jeurceramsoc.2011.01.023
  6. D. A. Zakaryan, V. V. Kartuzov, and A. V. Khachatryan, “Calculating specific parameters of LaB6–MeB2 alloys based on the pseudopotential method,” in: Mathematical Models and Computer Simulation in Materials Science. Series: Modeling in Materials Science [in Russian], Issue 10, Inst. Probl. Materialoved. NAN Ukrainy, Kiev (2008), pp. 21–27.
  7. D. A. Zakaryan, V. V. Kartuzov, and A. V. Khachatryan, “Pseudopotential method for calculating the eutectic temperature and concentration of the components of the B4C–TiB2, TiB2–SiC, and B4C–SiC systems,” Powder Metall. Met. Ceram., 48, No. 9–10, 588–594 (2009).
  8. L. V. Belan-Gaiko, V. I. Bogdanov, and D. L. Fuks, “Calculation of elastic and thermal properties of alkali metals with the pseudopotential method,” Izv. Vuzov, No. 2, 25–38 (1979).
  9. David Rondy and Marvin L. Cohen, “Ideal strength of diamond, SiC and Ge,” Phys. Rev. B, 64, No. 21, 212103/1–212103/3 (2001).
  10. D. A. Zakaryan, V. V. Kartuzov, and A. V. Khachatryan, “Calculating the theoretical strength in LaB6– MeB2 (Me–Ti, Zr, Hf) eutectic composites,” in: Mathematical Models and Computer Simulation in Materials Science. Series: Modeling in Materials Science [in Russian], Issue 13, Inst. Probl. Materialoved. NAN Ukrainy, Kiev (2013), pp. 3–8.
  11. A. I. Somov and M. A. Tikhonovskii, Eutectic Composites [in Russian], Metallurgiya, Moscow (1975).
• 作者单位：1. Frantsevich Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, Kiev, Ukraine
• ISSN：1573-9066

文摘

The coefficients of thermal expansion of transition-metal borides, lanthanum hexaboride, and eutectic composites thereof are calculated using the a-priori pseudopotential method. To determine the energy of the electron–ion system as a function of the lattice parameters at nonzero temperatures, it is proposed that the energy scales of the system be compared at absolute zero and nonzero temperatures. The coefficient of thermal expansion of the composites shows an abrupt increase in the temperature range from 750 to 1000 K.