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.
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Translated from Poroshkovaya Metallurgiya, Vol. 51, No. 5–6 (485), pp. 65–72, 2012.
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Zakaryan, D.A., Kartuzov, V.V. & Khachatryan, A.V. Ab-initio calculation of the coefficients of thermal expansion for MeB2 (Me–Ti, Zr) and LaB6 borides and LaB6–MeB2 eutectic composites. Powder Metall Met Ceram 51, 301–306 (2012). https://doi.org/10.1007/s11106-012-9432-3
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DOI: https://doi.org/10.1007/s11106-012-9432-3