First-principles predictions of electronic, elastic, and optical properties of ScBC and YBC ternary cermet phases

Vacuum - Tập 179 - Trang 109488 - 2020
Deyi Qu1, Longke Bao1, Zhuangzhuang Kong1, Yonghua Duan1
1Faculty of Material Science and Engineering, Kunming University of Science and Technology, Kunming, 650093, China

Tài liệu tham khảo

Huguenot, 2020, Is the alumino-boron carbide Al3BC a promising thermoelectric material?, Comput. Explor. Solid State Sci., 104, 106205, 10.1016/j.solidstatesciences.2020.106205 Gusev, 1996, Phase equilibria in M-X-X' and M-Al-X ternary systems (M = transition metal; X, X' = B, C, N, Si) and the crystal chemistry of ternary compounds, Russ. Chem. Rev., 65, 379, 10.1070/RC1996v065n05ABEH000217 Lvanovskii, 1997, Boron and its compounds with nonmetals: chemical bonding and the electronic properties, Russ. Chem. Rev., 66, 459, 10.1070/RC1997v066n06ABEH000280 Ruiz, 2002, Electron probe microanalysis in the ternary Gd-B-C system, Solid State Sci., 4, 1173, 10.1016/S1293-2558(02)01382-1 Jardin, 2003, First-principles study of ternary metal borocarbide compounds containing finite linear BC2 units, J. Solid State Chem., 176, 609, 10.1016/S0022-4596(03)00348-7 Babizhetskyy, 2018, Structural, electronic, and physical properties of solid-state rare-earth boride carbides, Handb. Phys. Chem. Rare Earths, 53, 10.1016/bs.hpcre.2018.05.001 Adachi, 1991, vol. 15, 62 Mori, 2012, Rare earth borides, carbides and nitrides, Encycl. Inorg. Bioinorg. Chem. Bauer, 1998, Rare earth borocarbides Examples of coordination compounds in solid-state chemistry, Coord. Chem. Rev., 178, 723, 10.1016/S0010-8545(98)00106-4 Haque, 2019, First-principles prediction of phonon-mediated superconductivity in XBC (X= Mg, Ca, Sr, Ba), Phys. Chem. Chem. Phys., 21, 8767, 10.1039/C8CP07634K Bao, 2019, Structural properties, elastic anisotropies and thermal conductivities of tetragonal LnB2C2 (Ln = Rare Earth) compounds from first-principles calculations, Cerm. Int., 45, 1857, 10.1016/j.ceramint.2018.10.077 Song, 2019, First principles calculation on the newly superhard materials of W-B-C ternary system, Solid State Commun., 301, 113705, 10.1016/j.ssc.2019.113705 Ma, 2017, The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods, J. Alloys Compd., 726, 173, 10.1016/j.jallcom.2017.07.312 Mori, 2000, Physical properties of a novel layered compound; scandium boron carbide Sc2B1.1C3.2, Mol. Cryst. Liq. Cryst., 340, 83, 10.1080/10587250008025447 Sánchez-López, 2012, Phase composition and tribomechanical properties of Ti-B-C nanocomposite coatings prepared by magnetron sputtering, J. Phys. D Appl. Phys., 45, 375401, 10.1088/0022-3727/45/37/375401 Abad, 2014, Mechanical and phase stability of TiBC coatings up to 1000 °C, J. Vac. Sci. Technol., 32 Houskaa, 2016, Thermal, mechanical and electrical properties of hard B4C, BCN, ZrBC and ZrBCN ceramics, Ceram. Int., 42, 4361, 10.1016/j.ceramint.2015.11.115 Jain, 2013, Commentary: the Materials Project: a materials genome approach to accelerating materials innovation, Apl. Mater., 1, 10.1063/1.4812323 Abad, 2011, Identification of ternary phases in TiBC/a-C nanocomposite thin films: influence on the electrical and optical properties, Plasma Process, Polymer, 8, 579 Kohn, 1965, Self-consistent equations including exchange and correlation effects, Phys. Rev., 140, A1133, 10.1103/PhysRev.140.A1133 Segall, 2002, First-principles simulation: ideas, illustrations and the CASTEP code, J. Phys. Condens. Matter, 14, 2717, 10.1088/0953-8984/14/11/301 Perdew, 1996, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B, 54, 16533, 10.1103/PhysRevB.54.16533 Birch, 1978, Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K, J. Geophys. Res., 83, 1257, 10.1029/JB083iB03p01257 Wallace, 1972, Thermodynamics of crystals, Am. J. Phys., 40, 1718, 10.1119/1.1987046 Dieulesaint, 1980 Hu, 2014, First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf, Comput. Mater. Sci., 83, 27, 10.1016/j.commatsci.2013.10.029 Duan, 2014, Anisotropic elastic properties of the Ca-Pb compounds, J. Alloys Compd., 595, 14, 10.1016/j.jallcom.2014.01.108 Vallars, 1997 Guo, 2019, Effects of pressure and temperature on thermodynamic properties of WB3 by fifirst-principles predictions, Mater. Res. Express, 6, 115034, 10.1088/2053-1591/ab45b1 Ma, 2007, Phase stability, anisotropic elastic properties and electronic structures of C15-type Laves phases ZrM2 (M= Cr, Mo and W) from first-principles calculations, Philos. Mag. A, 97, 2406, 10.1080/14786435.2017.1334135 Segall, 1996, Population analysis of plane-wave electronic structure calculations of bulk materials, Phys. Rev. B, 54, 16317, 10.1103/PhysRevB.54.16317 Duan, 2017, First-principles calculations of electronic structures and optical, phononic, and thermodynamic properties of monoclinic α-spodumene, Ceram. Int., 43, 6312, 10.1016/j.ceramint.2017.02.038 Wang, 2010, Structural and elastic properties of cubic and hexagonal TiN and AlN from first-principles calculations, Comput. Mater. Sci., 48, 705, 10.1016/j.commatsci.2010.03.014 Karki, 1997, Elastic instabilities in crystals from ab initio stress - strain relations, J. Phys. Condens. Matter, 9, 8579, 10.1088/0953-8984/9/41/005 Ozisik, 2013, Structural and mechanical stability of rare-earth diborides, Chin. Phys. B, 4 Bao, 2018, A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB3, Ceram. Int., 44, 14053, 10.1016/j.ceramint.2018.05.002 Voigt, 1928 Reuss, 1929, Calculation of the flow limits of mixed crystals on the basis of the plasticity of monocrystals, Z. Angew. Math. Mech., 9, 49, 10.1002/zamm.19290090104 Hill, 1952, The elastic behaviour of a crystalline aggregate, Proc. Phys. Soc., 65, 349, 10.1088/0370-1298/65/5/307 Li, 2019, Insight into the pressure effect on the structural stability and physical properties of cubic sesquioxides X2O3 (X = Sc, Y and In), Vacuum, 168, 108855, 10.1016/j.vacuum.2019.108855 Pan, 2019, The structure, mechanical and electronic properties of WSi2 from first-principles investigations, Vacuum, 167, 374, 10.1016/j.vacuum.2019.06.035 Li, 2020, The mechanism of elastic and electronic properties of Tungsten Silicide (5/3) with vacancy defect from the first-principles calculations, Vacuum, 174, 109192, 10.1016/j.vacuum.2020.109192 Zhang, 2018, Phase stability, elastic, anisotropic and thermodynamic properties of GdT2Al20 (T = Ti, V, Cr) compounds: a first-principles study, Vacuum, 57, 312, 10.1016/j.vacuum.2018.09.001 Pan, 2020, Influence of Mo concentration on the structure, mechanical and thermodynamic properties of Mo-Al compounds from first-principles calculations, Vacuum, 175, 109291, 10.1016/j.vacuum.2020.109291 Maździarz, 2016, Structural, mechanical and optical properties of potentially superhard WBx polymorphs from first principles calculations, Mater. Chem. Phys., 179, 92, 10.1016/j.matchemphys.2016.05.014 Liu, 2019, Predictions of phase stabilities, electronic structures and optical properties of potential superhard WB3, Ceram. Int., 45, 3341, 10.1016/j.ceramint.2018.10.247 Miao, 2017, Prediction on technetium triboride from first principles calculations, Solid State Commun., 252, 40, 10.1016/j.ssc.2017.01.012 Cherrad, 2013, Ultra soft pseudo potential investigation of fundamental physical properties of CaXO3 (X= Sn and Hf) distorted perovskites: a reference study to the perfect perovskites, Physica B, 429, 95, 10.1016/j.physb.2013.08.002 Liu, 2018, Structural properties, electronic structures and optical properties of WB2 with different structures: a theoretical investigation, Ceram. Int., 44, 11438, 10.1016/j.ceramint.2018.03.203