First principles calculation of the lattice constants of hexagonal and cubic boron nitride to 3000 K and 30 Gpa

References

• S. R. Yun et al., Ultrafine diamond-21 century new material, J. World Sci. Tech. R&D 22, 39 (2000). DOI: 10.3969/j.issn.1006-6055.2000.01.008.
   Google Scholar
• L. Li et al., Valence electron structure analysis of catalyst during diamond synthesis under HPHT, J. Chin. High. Pres. Phys. 20, 372 (2006). DOI: 10.1016/S1872-2040(06)60046-7.
   Web of Science ®Google Scholar
• M. Z. Lv et al., Analysis of transition mechanism of cubic boron nitride single crystals under high pressure-high temperature with valence electron structure calculation, J. Chin. Phys. Lett. 36, 13101 (2019). DOI: 10.1088/0256-307X/36/1/013101.
   Web of Science ®Google Scholar
• B. Xu et al., Analysis for valence electron structure on the face of synthetic diamond catalyst and Fe3C type carbides, J. Chin. Cera. Soc. 20, 372 (2006). DOI: 10.1677/jme.1.02008.
   Web of Science ®Google Scholar
• C. Lin, Y. Zhao, and G. Yin, Calculation of the lattice constant of solids with the use of valence electron structure parameters, Comput. Mater. Sci. 97, 86 (2015). DOI: 10.1016/j.commatsci.2014.10.008.
   Web of Science ®Google Scholar
• Z. L. Li, W. Liu, and Y. Q. Wu, Influence of yttrium on the interface valence electron density of thermal barrier coatings, Mater. Chem. Phys. 105 (2-3), 278 (2007). DOI: 10.1016/j.matchemphys.2007.04.062.
   Web of Science ®Google Scholar
• C. Lin, G. L. Yin, and Y. Q. Zhao, Calculation of the cohesive energy of solids with the use of valence electron structure parameters, Comput. Mater. Sci. 101, 168 (2015). DOI: 10.1016/j.commatsci.2014.10.008.
   Web of Science ®Google Scholar
• R. W. Lynch and H. G. Drickamer, Effect of high pressure on the lattice parameters of diamond, graphite, and hexagonal boron nitride, J. Chem. Phys. 44 (1), 181 (1966). DOI: 10.1063/1.1726442.
   Web of Science ®Google Scholar
• E. Knittle et al., Experimental and theoretical equation of state of cubic boron nitride, Nature 337 (6205), 349 (1989). DOI: 10.1038/337349a0.
   Web of Science ®Google Scholar
• K. Fuchizaki et al., Equation of state of hexagonal boron nitride, Solid State Commun. 148 (9–10), 390 (2008). DOI: 10.1016/j.ssc.2008.09.031.
   Web of Science ®Google Scholar
• A. F. Goncharov et al., Thermal equation of state of cubic boron nitride: implications for a high-temperature pressure scale, Phys. Rev. B. 75 (22), 224114 (2007). DOI: 10.1103/PhysRevB.75.224114.
   Web of Science ®Google Scholar
• N. Mounet and N. Marzari, First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives, Phys. Rev. B. 71 (20), 205214 (2005). DOI: 10.1103/PhysRevB.71.205214.
   Web of Science ®Google Scholar
• S. Lowitzer, B. Winkler, and M. Tucker, Thermoelastic behavior of graphite from in situ high-pressure high-temperature neutron diffraction, Phys. Rev. B. 73 (21), 214115 (2006). DOI: 10.1103/PhysRevB.73.214115.
   Web of Science ®Google Scholar
• B. Xu and X. H. Fan, The Study of Transition Mechanism of Diamond Synthesized by Catalytic Method at High Pressure and High Temperature, 1st ed. (Science Press, Beijing, China, 2014), pp. 33–66.
   Google Scholar
• W. Paszkowicz et al., Lattice constants and anisotropic themal expansion of hexagonal boron nitride in the 10-297.5K temperature range, Appl. Phys. A. 75 (3), 431 (2002). DOI: 10.1007/s003390100999.
   Web of Science ®Google Scholar
• S. Bebelis and P. Nikolopoulos, Temperature dependence of the surface energy of the low-index planes of CaF2, BaF2 and SrF2, J. Mater. Eng. Perform. 26 (3), 1223 (2017). DOI: 10.1007/s11665-017-2560-7.
   Web of Science ®Google Scholar
• V. Mishra, J. Gyanchandani, and S. Chaturvedi, Lattice parameters and equation of state of Cd and Hg at high pressure: a first-principles investigation, J. Phys. Chem. Solids 90, 93 (2016). DOI: 10.1016/j.jpcs.2015.11.012.
   Web of Science ®Google Scholar
• L. W. Ruan et al., First-principles calculations of optical and elastic properties of carbon-doped α-S8, Acta Phys. Chim. Sin. 30, 845 (2014). DOI: 10.3866/PKU.WHXB201402251.
   Web of Science ®Google Scholar
• A. Ektarawong, S. I. Simak, and B. Alling, Thermodynamic stability and properties of boron subnitrides from first principles, Phys. Rev. B. 95 (6), 64206 (2017). DOI: 10.1103/PhysRevB.95.064206.
   Web of Science ®Google Scholar