Pressure-induced structural phase transition in transition metal carbides TMC (TM = Ru, Rh, Pd, Os, Ir, Pt): a DFT study

References

• S. Ono, T. Kikegawa, and Y. Ohishi, A high-pressure and high-temperature synthesis of platinum carbide, Solid State Commun. 55 (2005), pp. 55–59.10.1016/j.ssc.2004.09.048
   Google Scholar
• N.R. Sanjay Kumar, N.V. Chandra Shekar, N. Subramanian, M. Sekar, and P.C. Sahu, High pressure synthesis of Ruthenium Carbide, Proceedings of the 53rd DAE Solid State Physics Symposium, Mumbai, 2008.
   Google Scholar
• Z. Zhao, M. Wang, L. Cui, J. He, D. Yu, and Y. Tian, Semiconducting superhard ruthenium monocarbide, J. Phys. Chem. 114 (2010), pp. 9961–9964.
   Web of Science ®Google Scholar
• C.Z. Fan, S.Y. Zeng, Z.J. Zhan, R.P. Liu, W.K. Wang, P. Zhang, and Y.G. Yao, Low compressible noble metal carbides with rock-salt structure: Ab initio total energy calculations of the elastic stability, Appl. Phys. Lett. 89 (2006), p. 071913.10.1063/1.2335571
   Web of Science ®Google Scholar
• C.Z. Fan, L.L. Sun, Y.X. Wang, R.P. Liu, S.Y. Zeng, and W.K. Wang, First-principles study on the structural, elastic and electronic properties of platinum carbide, Physica B 381 (2006), pp. 174–178.10.1016/j.physb.2006.01.346
   Web of Science ®Google Scholar
• N.I. Medvedeva and A.L. Ivanovskii, First-principles study of structural, elastic, and electronic properties of M23C6 and MC carbides (M = Ru, Rh, Pd, Os, Ir, and Pt), Phys. Status Solidi B 251 (2014), pp. 148–154.10.1002/pssb.v251.1
   Google Scholar
• H.R. Soni, S.K. Gupta, and P.K. Jha, Ab initio total energy calculation of the dynamical stability of noble metal carbides, Physica B 406 (2010), pp. 3556–3561.
   Web of Science ®Google Scholar
• K.K. Korir, G.O. Amolo, N.W. Makau, and D.P. Joubert, First-principle calculations of the bulk properties of 4d transition metal carbides and nitrides in the rocksalt, zincblende and wurtzite structures, Diamond Relat. Mater. 20 (2011), pp. 157–164.10.1016/j.diamond.2010.11.021
   Web of Science ®Google Scholar
• V.V. Bannikov, I.R. Shein, and A.L. Ivanovskii, Trends in stability, elastic and electronic properties of cubic Rh, Ir, Pd and Pt carbides depending on carbon content: MC versus M4C from first-principles calculations, J. Phys. Chem. Solids 71 (2010), pp. 803–809.10.1016/j.jpcs.2010.02.005
   Web of Science ®Google Scholar
• L. Li, First principle calculations of a family of noble metal nitrides and carbides, Mod. Phys. Lett. 22 (2008), pp. 2937–2944.10.1142/S0217984908017424
   Web of Science ®Google Scholar
• J. Yang and F. Gao, First principles calculations of mechanical properties of cubic 5 transition metal monocarbides, Physica B 407 (2012), pp. 3527–3534.10.1016/j.physb.2012.05.016
   Web of Science ®Google Scholar
• J.C. Zheng, Superhard hexagonal transition metal and its carbide and nitride: Os, OsC, and OsN, Phys. Rev. B 72 (2005), p. 052105.10.1103/PhysRevB.72.052105
   Web of Science ®Google Scholar
• M. Zhang, M. Wang, T. Cui, Y.M. Ma, Y.L. Niu, and G.T. Zou, Electronic structure, phase stability, and hardness of the osmium borides, carbides, nitrides, and oxides: first-principles calculations, J. Phys. Chem. Solids 69 (2008), pp. 2096–2102.10.1016/j.jpcs.2008.03.008
   Web of Science ®Google Scholar
• Z. Zhao, L. Xu, M. Wang, L. Cui, L. Wang, J. He, Z. Liu, and Y. Tian, Prediction of a conducting hard ductile cubic IrC, Phys. Status Solidi RRL 4 (2010), pp. 230–232.10.1002/pssr.201004282
   Google Scholar
• Y.C. Liang, J.Z. Zhao, and B. Zhang, Electronic structure and mechanical properties of osmium borides, carbides and nitrides from first principles, Solid State Commun. 146 (2008), pp. 450–453.10.1016/j.ssc.2008.04.006
   Web of Science ®Google Scholar
• G. Kresse and J. Hafner, Ab initio molecular dynamics for liquid metals, Phys. Rev. B 47 (1993), pp. 558–561.10.1103/PhysRevB.47.558
   PubMed Web of Science ®Google Scholar
• G. Kresse and J. Furthmuller, Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6 (1996), pp. 15–50.10.1016/0927-0256(96)00008-0
   Web of Science ®Google Scholar
• P.E. Blochl, Projector augmented-wave method, Phys. Rev. B 50 (1994), pp. 17953–17979.10.1103/PhysRevB.50.17953
   PubMed Web of Science ®Google Scholar
• J.P. Perdew, S. Burke, and Matthias Ernzerhof generalized gradient approximation made Simple, Phys. Rev. Lett. 78 (1997), p. 1396.10.1103/PhysRevLett.78.1396
   Web of Science ®Google Scholar
• J.P. Perdew, K. Burke, and Y. Wang, Generalized gradient approximation for the exchange correlation hole of a many-electron system, Phys. Rev. B 54 (2004), pp. 16533–16539.
   Google Scholar
• J. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B 46 (1992), pp. 6671–6687.10.1103/PhysRevB.46.6671
   PubMed Web of Science ®Google Scholar
• G. Kresse and J. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59 (1999), pp. 1758–1775.10.1103/PhysRevB.59.1758
   Web of Science ®Google Scholar
• H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13 (1976), pp. 5188–5192.10.1103/PhysRevB.13.5188
   Web of Science ®Google Scholar
• J.F. Nye, Physical Properties of Crystal, Oxford University Press, Oxford, 1993.
   Google Scholar
• S.Q. Wu, Z.F. Hou, and Z.Z. Zhu, Ab initio study on the structural and elastic properties of MAlSi (M=Ca, Sr, and Ba), Solid State Commun. 143 (2007), pp. 425–428.10.1016/j.ssc.2007.06.007
   Web of Science ®Google Scholar
• M. Kalay, H.H. Kart, and T. Çagin, Elastic properties and pressure induced transitions of ZnO polymorphs from first-principle calculations, J. Alloys Compd. 484 (2009), pp. 431–438.10.1016/j.jallcom.2009.04.116
   Web of Science ®Google Scholar
• M. Born, Dynamical Theory of Crystal Lattices, Clarendon, Oxford, 1956.
   Google Scholar
• W. Voigt, Kristallphysik, Terubner, Leipzig, 1928.
   Google Scholar
• A. Reuss and Z. Angew, Calculation of the flow limits of mixed crystals on the basis of the plasticity of monocrystals, Math. Mech. 9 (1929), pp. 49–58.
   Google Scholar
• R. Hill, The elastic behaviour of a crystalline aggregate, Proc. Phys. Soc., London, 65 (1952), pp. 349–354.
   Google Scholar
• R. Rajeswarapalanichamy, G. Sudha Priyanga, M. Kavitha, S. Puvaneswari, and K. Iyakutti, Structural stability, electronic structure and mechanical properties of 4d transition metal nitrides TMN (TM=Ru, Rh, Pd), J. Phys. Chem. Solids 75 (2014), pp. 888–902.10.1016/j.jpcs.2014.03.012
   Web of Science ®Google Scholar
• Y.X. Wang, Ultra-incompressible and hard technetium carbide and rhenium carbide: first principles prediction, Phys. Status Solidi RRL 2 (2008), pp. 126–128.10.1002/(ISSN)1862-6270
   Google Scholar
• A.L. Ivanovskii, Platinum group metal nitrides and carbides: synthesis, properties and simulation, Russ Chem Rev 78 (2009), pp. 303–318.10.1070/RC2009v078n04ABEH004036
   Web of Science ®Google Scholar
• J. Yang and F. Gao, Hardness calculations of 5d transition metal monocarbides with tungsten carbide structure, Phys. Status Solidi B 247 (2010), pp. 2161–2167.
   Google Scholar
• V. Mankad, N. Rathod, S.D. Gupta, S.K. Gupta, and P.K. Jha, Stable structure of platinum carbides: a first principles investigation on the structure, elastic, electronic and phonon properties, Mater. Chem. Phys. 129 (2011), pp. 816–822.10.1016/j.matchemphys.2011.05.014
   Web of Science ®Google Scholar
• B. Abidri, M. Rabah, D. Rached, H. Baltache, H. Rached, I. Merzoug, and S. Djili, Full potential calculation of structural, elastic properties and high-pressure phase of binary noble metal carbide: ruthenium carbide, J. Phys. Chem. Solids 71 (2010), pp. 1780–1784.10.1016/j.jpcs.2010.09.014
   Web of Science ®Google Scholar
• R. Rajeswarapalanichamy and G. Sudha, Structural stability, electronic structure and mechanical properties of ZnN and CdN: a first principles study, Comput. Mater. Sci. 99 (2015), pp. 117–124.10.1016/j.commatsci.2014.12.012
   Web of Science ®Google Scholar
• D.A. Dzivenkoa, A. Zerra, R. Boehler, and R. Riedela, Equation of state of cubic hafnium(IV) nitride having Th3P4 -type structure, Solid State Commun. 139 (2006), pp. 255–258.10.1016/j.ssc.2006.06.020
   Web of Science ®Google Scholar
• P. Kroll, Hafnium nitride with thorium phosphide structure: physical properties and an assessment of the Hf-N, Zr-N, and Ti-N phase diagrams at high pressures and temperatures, Phys. Rev. Lett. 90 (2003), p. 125501.10.1103/PhysRevLett.90.125501
   PubMed Web of Science ®Google Scholar
• M. Mattesini, R. Ahuja, and B. Johansson, Cubic Hf3N4 and Zr3N4: a class of hard materials, Phys. Rev. B 68 (2003), p. 184108.10.1103/PhysRevB.68.184108
   Web of Science ®Google Scholar
• J.E. Lowther, Influence of nitrogen stoichiometry on properties of low-compressibility advanced nitrides, Physica B 358 (2005), pp. 72–76.10.1016/j.physb.2004.12.028
   Web of Science ®Google Scholar
• H.L. He, T. Sekine, T. Kobayashi, H. Hirosaki, and I. Suzuki, Shock-induced phase transition of β−Si3N4 to c−Si3N4, Phys. Rev. B 62 (2000), p. 11412.10.1103/PhysRevB.62.11412
   Web of Science ®Google Scholar
• R. Vogelgesang, M. Grimsditch, and J.S. Wallace, The elastic constants of single crystal β Si3N4, Appl. Phys. Lett. 76 (2000), pp. 982–984.10.1063/1.125913
   Web of Science ®Google Scholar
• Y.M. Li, M.B. Kruger, J.H. Nguyen, W.A. Caldwell, and R. Jeanloz, High pressure X-ray diffraction study of β-Si3N4, Solid State Commun. 103 (1997), pp. 107–112.10.1016/S0038-1098(97)00137-3
   Web of Science ®Google Scholar
• D. Errandonea, C.F. Roca, D.M. Garcia, A. Segura, O. Gomis, A. Munoz, P.R. Hernandez, J.L. Solano, S. Alconchel, and F. Sapina, X-ray High-pressure X-ray diffraction and ab initio study of Ni2Mo3N, Pd2Mo3N, Pt2Mo3N, Co3Mo3N, and Fe3Mo3N: two families of ultra-incompressible bimetallic interstitial nitrides, Phys. Rev. B 82 (2010), p. 174105.10.1103/PhysRevB.82.174105
   Web of Science ®Google Scholar
• H. Fu, D. Li, F. Peng, T. Gao, and X. Cheng, Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures, Comput. Mater. Sci. 44 (2008), pp. 774–778.10.1016/j.commatsci.2008.05.026
   Web of Science ®Google Scholar
• S.F. Pugh, Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, Philos. Mag. 45 (1954), pp. 833–843.
   Web of Science ®Google Scholar
• I.R. Shein, A.L. Ivanovski, Elastic properties of mono- and polycrystalline hexagonal AlB₂ – like diborides of s, p and d metals from first-principles calculations, J. Phys. Condens. Matter 20 (2008), p. 415218.
   Google Scholar