Review Method of the correlative optimization of heat capacities of isostructural compounds V.P. Vassiliev a,⇑ , Weiping Gong b,⇑ , A.F. Taldrik c , S.A. Kulinich d a Chemistry Department, Moscow State University, Leninskiye Gory, Moscow 119992, Russia b Laboratory of Electronic Functional Materials, Huizhou University, Huizhou 516001, Guangdong, PR China c Institute of Superconductivity and Solid State Physics, Academician Kurchatov 1, Moscow 123098, Russia d Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan article info Article history: Received 23 August 2012 Received in revised form 14 October 2012 Accepted 17 October 2012 Available online 29 October 2012 Keywords: Semiconductors Heat capacity Thermodynamic properties Computer simulation abstract A semi-empirical approach to the critical analysis of thermodynamic data is proposed and applied in this work. As an example, sets of numerous experimental and calculated heat capacity values of 16 isostruc- tural A III B V compounds were taken from the literature. A critical analysis of heat capacities of 16 A III B V compounds was then made based on the correlative optimization method. As a result, a set of mutually agreed equations C o P ¼ a þ b  10 3  c  10 5  T 2 was proposed to describe the heat capacities of these phases. Two continuums of relations C P ðT Þ vs. logarithm of the sum of atomic numbers of elements A and B were obtained for the A III B V phases, of both sphalerite and wurtzite types, in the temperature range from 260 to 1500 K. Based on the proposed equations, heat capacity values were predicted for the previ- ously unstudied (or poorly studied) phases TlN and AlP within the temperature ranges from 260 to 1018 K from 260 to 1500 K, respectively. The proposed correlative method of thermodynamic functions can be applied to other different groups of isostructural organic and inorganic compounds. Ó 2012 Elsevier B.V. All rights reserved. Contents 1. Introduction ......................................................................................................... 248 2. Literature results and their discussion .................................................................................... 249 3. Conclusions .......................................................................................................... 254 Acknowledgements ................................................................................................... 254 References .......................................................................................................... 254 1. Introduction Semiconductors based on the A III B V phases have a wide-ranging spectrum of attractive physical properties. They are widely used in the domains of linear and nonlinear optics, solar cells, light-emit- ting diodes, laser diodes, integral optical devices, etc. [1]. The detailed and accurate knowledge of thermodynamic values of var- ious A III B V phases permits to optimize the heat balance during the growth of their single crystals or epitaxial structures from gas phase, thus advancing the technology and devices based on such materials. A new approach of mutual coherence of the thermodynamic data for isostructural phases has been recently applied to A III B V phases with the sphalerite and wurtzite structures [2]. Examined correlations have been used to obtain the optimized standard ther- modynamic functions based on reduced enthalpies D f H o 298 =T m , the reduced Gibbs energies of formation D f G o 298 =T m and the sum of atomic numbers of elements Z i =(Z A + Z B ) of 16 A III B V phases. Be- sides, the correlation between standard entropies and the sums of atomic numbers have been demonstrated [2]. The calculation of the thermodynamic functions of individual compounds at high temperatures is not possible without knowing their heats capaci- ties. At present, numerous reference data available from different sources are to some extent unreliable, as their origin is often not given or explained in detail to the reader and the criteria of their selection are often not clear. In early work [3], Gorbov made a deep 0925-8388/$ - see front matter Ó 2012 Elsevier B.V. All rights reserved. http://dx.doi.org/10.1016/j.jallcom.2012.10.075 ⇑ Corresponding authors. Tel.: +7 84954415412. E-mail addresses: valeryvassiliev@yahoo.fr (V.P. Vassiliev), weiping_gong@- mail.csu.edu.cn (W. Gong). Journal of Alloys and Compounds 552 (2013) 248–254 Contents lists available at SciVerse ScienceDirect Journal of Alloys and Compounds journal homepage: www.elsevier.com/locate/jalcom