Please use this identifier to cite or link to this item:
https://doi.org/10.1088/0953-8984/11/3/030
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 | Citation: | 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/10.1088/0953-8984/11/3/030 | 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: | 10.1088/0953-8984/11/3/030 |
Appears in Collections: | Staff Publications |
Show full item record
Files in This Item:
There are no files associated with this item.
SCOPUSTM
Citations
41
checked on Jan 20, 2023
WEB OF SCIENCETM
Citations
38
checked on Jan 20, 2023
Page view(s)
166
checked on Jan 26, 2023
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.