Please use this identifier to cite or link to this item: https://doi.org/3/030
Title: Ground-state properties of cubic C-BN solid solutions
Authors: Zheng, J.-C. 
Huan, C.H.A. 
Wee, A.T.S. 
Wang, R.-Z.
Zheng, Y.-M.
Issue Date: 1999
Source: Zheng, J.-C.,Huan, C.H.A.,Wee, A.T.S.,Wang, R.-Z.,Zheng, Y.-M. (1999). Ground-state properties of cubic C-BN solid solutions. Journal of Physics Condensed Matter 11 (3) : 927-935. ScholarBank@NUS Repository. https://doi.org/3/030
Abstract: The ab initia calculations of the ground-state properties of cubic C-BN solid solutions are presented for the first time to our knowledge. The Löwdin perturbation technique has been used in the ab initia LMTO-ASA method to calculate the total energy, the equilibrium lattice constant, the bulk modulus and its pressure derivative and the formation energy of mixed crystals of cubic BN and diamond. The calculated results indicate that the solid solution between C (diamond) and cubic BN is nonideal, with the equilibrium lattice constants larger than the predicted values of ideal mixing (Vegard's law) and the positive energies of formation. The bulk moduli of BN-rich (BN)x (C2)1-x (x > 0.5) are lower than those of diamond, the value of ideal mixing and even cubic BN. This anomalous behaviour is consistent with the nonideal expansion of the equilibrium lattice constant. The calculated results are in good agreement with the recent experimental measurements by Knittle et al 1995 Phys. Rev. B 51 12149.
Source Title: Journal of Physics Condensed Matter
URI: http://scholarbank.nus.edu.sg/handle/10635/96750
ISSN: 09538984
DOI: 3/030
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