Hostname: page-component-8448b6f56d-m8qmq Total loading time: 0 Render date: 2024-04-18T14:59:48.026Z Has data issue: false hasContentIssue false
  • English
  • Français

Mechanical properties and chemical bonding of M2B and M2B0.75C0.25 (M = Fe, Cr, W, Mo, Mn) compounds

Published online by Cambridge University Press:  02 July 2018

Yangzhen Liu ,
Hanguang Fu ,
Wei Li ,
Jiandong Xing ,
Yefei Li  and
Baochao Zheng
Yangzhen Liu
Affiliation:
Institute of Advance Wear & Corrosion Resistant and Functional Materials, Jinan University, Guangzhou, Guangdong 510632, People’s Republic of China
Hanguang Fu*
Affiliation:
School of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, People’s Republic of China
Wei Li
Affiliation:
Institute of Advance Wear & Corrosion Resistant and Functional Materials, Jinan University, Guangzhou, Guangdong 510632, People’s Republic of China
Jiandong Xing
Affiliation:
State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, Shaanxi 710049, People’s Republic of China
Yefei Li
Affiliation:
State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, Shaanxi 710049, People’s Republic of China
Baochao Zheng
Affiliation:
Institute of Advance Wear & Corrosion Resistant and Functional Materials, Jinan University, Guangzhou, Guangdong 510632, People’s Republic of China
*
a)Address all correspondence to this author. e-mail: hgfu@bjut.edu.cn
Get access

Abstract

The phase stability, equilibrium lattice parameters, mechanical properties, and chemical bonding of M2B and M2B0.75C0.25 (M = Fe, Cr, W, Mo, Mn) were studied using first-principles calculations within density functional theory. These compounds are thermodynamic stability structures, and the M2B0.75C0.25 stability is worse than that of M2B. The equilibrium lattice parameters are consistent with other available experimental and theoretical data. Stress–strain and Voigt–Reuss–Hill approximations were used to estimate the elastic constants (Cij) and moduli (B, G, E), respectively. The bulk modulus and the ductility increased by adding an appropriate amount of C to the M2B. The compound hardness was studied using a theoretical method based on the work of Tian. The chemical bonding of these compounds was estimated using the Mulliken population analysis and density of states, and the results indicate that the bonding behaviors of these compounds are combinations of metallic and covalent bonds.

Keywords

first-principles calculationsphase stabilitymechanical propertieschemical bonding
Type
Article
Information
Journal of Materials Research , Volume 33 , Issue 22 , 28 November 2018 , pp. 3665 - 3676
Copyright
Copyright © Materials Research Society 2018 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Guo, C. and Kelly, P.M.: Boron solubility in Fe–Cr–B cast irons. Mater. Sci. Eng., A 352, 40 (2003).CrossRefGoogle Scholar
Guo, C. and Kelly, P.M.: Modeling of spatial distribution of the eutectic M2B borides in Fe–Cr–B cast irons. J. Mater. Sci. 39, 1109 (2004).CrossRefGoogle Scholar
Fu, H., Xiao, Q., Kuang, J., Jiang, Z., and Xing, J.D.: Effect of rare earth and titanium additions on the microstructures and properties of low carbon Fe–B cast steel. Mater. Sci. Eng., A 466, 160 (2007).CrossRefGoogle Scholar
Xiang, C. and Li, Y.: Effect of heat treatment on microstructure and mechanical properties of high boron white cast iron. Mater. Sci. Eng., A 528, 770 (2010).Google Scholar
Liu, Z., Chen, X., Li, Y., and Hu, K.: Effect of chromium on microstructure and properties of high boron white cast iron. Metall. Mater. Trans. A 39, 636 (2008).CrossRefGoogle Scholar
Yi, Y., Xing, J., Wan, M., Yu, L., Lu, Y., and Jian, Y.: Effect of Cu on microstructure, crystallography and mechanical properties in Fe–B–C–Cu alloys. Mater. Sci. Eng., A 708, 274 (2017).CrossRefGoogle Scholar
Christodoulou, P. and Calos, N.: A step towards designing Fe–Cr–B–C cast alloys. Mater. Sci. Eng., A 301, 103 (2001).CrossRefGoogle Scholar
Uslu, I., Comert, H., Ipek, M., Ozdemir, O., and Bindal, C.: Evaluation of borides formed on AISI P20 steel. Mater. Des. 28, 55 (2007).CrossRefGoogle Scholar
Zhou, C.T., Xing, J.D., Xiao, B., Feng, J., Xie, X.J., and Chen, Y.H.: First principles study on the structural properties and electronic structure of X2B (X = Cr, Mn, Fe, Co, Ni, Mo, and W) compounds. Comput. Mater. Sci. 44, 1056 (2009).CrossRefGoogle Scholar
Ching, W.Y., Xu, Y.N., Harmon, B.N., Ye, J., and Leung, T.C.: Electronic structures of FeB, Fe2B, and Fe3B compounds studied using first-principles spin-polarized calculations. Phys. Rev. B 42, 4460 (1990).CrossRefGoogle ScholarPubMed
Xiao, B., Feng, J., Zhou, C.T., Xing, J.D., Xie, X.J., Cheng, Y.H., and Zhou, R.: The elasticity, bond hardness and thermodynamic properties of X2B (X = Cr, Mn, Fe, Co, Ni, Mo, W) investigated by DFT theory. Physica B 405, 1274 (2010).CrossRefGoogle Scholar
Gigolotti, J.C.J., Chad, V.M., Faria, M.I.S.T., Coelho, G.C., Nunes, C.A., and Suzuki, P.A.: Microstructural characterization of as-cast Cr–B alloys. Mater. Charact. 59, 47 (2008).CrossRefGoogle Scholar
Faria, M.I.S.T., Leonardi, T., Coelho, G.C., Nunes, C.A., and Avillez, R.R.: Microstructural characterization of as-cast Co–B alloys. Mater. Charact. 58, 358 (2007).CrossRefGoogle Scholar
Lin, Y. and Jian, H.: Borides in microcrystalline Fe–Cr–Mo–B–Si alloys. J. Mater. Sci. 26, 2833 (1991).Google Scholar
Yeh, C.L. and Hsu, W.S.: Preparation of MoB and MoB–MoSi2 composites by combustion synthesis in SHS mode. J. Alloy. Comp. 440, 193 (2007).CrossRefGoogle Scholar
Zhao, E., Meng, J., Ma, Y., and Wu, Z.: Phase stability and mechanical properties of tungsten borides from first principles calculations. Phys. Chem. Chem. Phys. 12, 13158 (2010).CrossRefGoogle ScholarPubMed
Liu, Y.Z., Jiang, Y.H., Zhou, R., and Feng, J.: Mechanical properties and chemical bonding characteristics of WC and W2C compounds. Ceram. Int. 40, 2891 (2014).CrossRefGoogle Scholar
Segall, M.D., Lindan, P.J.D., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., and Payne, M.C.: First-principles simulation: Ideas, illustrations and the CASTEP code. J. Phys.: Condens. Matter 14, 2717 (2002).Google Scholar
Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892 (1990).CrossRefGoogle Scholar
Perdew, J.P., Burke, K., and Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).CrossRefGoogle ScholarPubMed
Li, Z., Wei, H., Shan, Q., Jiang, Y., Zhou, R., and Feng, J.: Formation mechanism and stability of the phase in the interface of tungsten carbide particles reinforced iron matrix composites: First principles calculations and experiments. J. Mater. Res. 31, 2376 (2016).CrossRefGoogle Scholar
Monkhorst, H.J. and Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188 (1976).CrossRefGoogle Scholar
Ravi, C. and Wolverton, C.: First-principles study of crystal structure and stability of Al–Mg–Si–(Cu) precipitates. Acta Mater. 52, 4213 (2004).CrossRefGoogle Scholar
He, T., Jiang, Y., Zhou, R., and Feng, J.: The electronic structure, mechanical and thermodynamic properties of Mo2XB2 and MoX2B4 (X = Fe, Co, Ni) ternary borides. J. Appl. Phys. 118, 075902 (2015).CrossRefGoogle Scholar
Zhao, J., Winey, J.M., and Gupta, Y.M.: First-principles calculations of second- and third-order elastic constants for single crystals of arbitrary symmetry. Phys. Rev. B 75, 094105 (2007).CrossRefGoogle Scholar
Li, Y.F., Tang, S.L., Gao, Y.M., Ma, S.Q., Zheng, Q.L., and Cheng, Y.H.: Mechanical and thermodynamic properties of intermetallic compounds in the Ni–Ti system. Int. J. Mod. Phys. B, 31, 1750161 (2017).CrossRefGoogle Scholar
Yi, S., Yin, H., Zheng, J., Khan, D.F., and Qu, X.: The first-principles study on the mechanical and electronic properties about rim phase and hard phase of Ti(C,N) based cermets. Comput. Mater. Sci. 79, 417 (2013).CrossRefGoogle Scholar
Murphy, K.A. and Hershkowitz, N.: Temperature-dependent hyperfine interactions in Fe2B. Phys. Rev. B 7, 23 (1973).CrossRefGoogle Scholar
Kiessling, R., Wetterholm, A., Sillén, L.G., Linnasalmi, A., and Laukkanen, P.: The crystal structures of molybdenum and tungsten borides. Acta Chem. Scand. 1, 893 (1947).CrossRefGoogle Scholar
Asato, M., Settels, A., Hoshino, T., Asada, T., Blügel, S., Zeller, R., and Dederichs, P.H.: Full-potential KKR calculations for metals and semiconductors. Phys. Rev. B 60, 5202 (1999).CrossRefGoogle Scholar
Tergenius, L.E.: Refinement of the crystal structure of orthorhombic Mn2B (formerly denoted Mn4B). J. Less-Common Met. 82, 335 (1981).CrossRefGoogle Scholar
Liu, Y., Xing, J., Fu, H., Li, Y., Sun, L., and Lv, Z.: Structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds. Phys. Lett. A 381, 2648 (2017).CrossRefGoogle Scholar
Suetin, D.V., Shein, I.R., and Ivanovskii, A.L.: Structural, electronic and magnetic properties of η carbides (Fe3W3C, Fe6W6C, Co3W3C, and Co6W6C) from first principles calculations. Physica B 404, 3544 (2009).CrossRefGoogle Scholar
Patil, S.K.R., Khare, S.V., Tuttle, B.R., Bording, J.K., and Kodambaka, S.: Mechanical stability of possible structures of PtN investigated using first-principles calculations. Phys. Rev. B 73, 104118 (2006).CrossRefGoogle Scholar
Liu, Y., Xing, J., Li, Y., Tan, J., Sun, L., and Yan, J.: Mechanical properties and anisotropy of thermal conductivity of Fe3−xCrxO4 (x = 0–3). J. Mater. Res. 31, 3805 (2016).CrossRefGoogle Scholar
Sun, L., Gao, Y., Xiao, B., Li, Y., and Wang, G.: Anisotropic elastic and thermal properties of titanium borides by first-principles calculations. J. Alloy. Comp. 579, 457 (2013).CrossRefGoogle Scholar
Yang, J., Feng, J., Zhao, M., Ren, X., and Pan, W.: Electronic structure, mechanical properties and anisotropy of thermal conductivity of Y–Si–O–N quaternary crystals. Comput. Mater. Sci. 109, 231 (2015).CrossRefGoogle Scholar
Kavcı, O. and Cabuk, S.: First-principles study of structural stability, elastic and dynamical properties of MnS. Comput. Mater. Sci. 95, 99 (2014).CrossRefGoogle Scholar
Clerc, D.G. and Ledbetter, H.M.: Mechanical hardness: A semiempirical theory based on screened electrostatics and elastic shear. J. Phys. Chem. Solids 59, 1071 (1998).CrossRefGoogle Scholar
Wang, B., Liu, Y., and Ye, J.: Mechanical properties and electronic structure of TiC, Ti0.75W0.25C, Ti0.75W0.25C0.75N0.25, TiC0.75N0.25 and TiN. Physica B 407, 2542 (2012).CrossRefGoogle Scholar
Köster, W. and Franz, H.: Poisson’s ratio for metals and alloys. Metall. Rev. 6, 1 (1961).Google Scholar
Pugh, S.F.: Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag. 45, 823 (2009).CrossRefGoogle Scholar
Haddadi, K., Bouhemadou, A., Louail, L., and Maamache, M.: Density functional study of the structural, electronic, elastic and thermodynamic properties of ACRu3 (A = V, Nb, and Ta) compounds. Intermetallics 19, 476 (2011).CrossRefGoogle Scholar
Shein, I.R. and Ivanovskii, A.L.: 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, 8106 (2008).Google Scholar
Minisini, B., Roetting, J., and Tsobnang, F.: Elastic and thermodynamic properties of OsSi, OsSi2 and Os 2Si3. Comput. Mater. Sci. 43, 812 (2008).CrossRefGoogle Scholar
Tian, Y., Xu, B., and Zhao, Z.: Microscopic theory of hardness and design of novel superhard crystals. Int. J. Refract. Met. Hard Mater. 33, 93 (2012).CrossRefGoogle Scholar
Ranganathan, S.I. and Ostoja-Starzewski, M.: Universal elastic anisotropy index. Phys. Rev. Lett. 101, 055504 (2008).CrossRefGoogle ScholarPubMed
Ravindran, P., Fast, L., Korzhavyi, P.A., Johansson, B., Wills, J., and Eriksson, O.: Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2. J. Appl. Phys. 84, 4891 (1998).CrossRefGoogle Scholar
Liu, Y., Jiang, Y., and Zhou, R.: First-principles study on stability and mechanical properties of Cr7C3. Rare Metal Mater. Eng. 43, 2903 (2014).Google Scholar
Zhou, Y., Dai, F., Xiang, H., Liu, B., and Feng, Z.: Shear anisotropy: Tuning high temperature metal hexaborides from soft to extremely hard. J. Mater. Sci. Technol. 33, 1371 (2017).CrossRefGoogle Scholar
Feng, J., Xiao, B., Zhou, R., Pan, W., and Clarke, D.R.: Anisotropic elastic and thermal properties of the double perovskite slab–rock salt layer Ln2SrAl2O7 (Ln = La, Nd, Sm, Eu, Gd or Dy) natural superlattice structure. Acta Mater. 60, 3380 (2012).CrossRefGoogle Scholar
Zhou, C.T., Xiao, B., Feng, J., Xing, J.D., Xie, X.J., Chen, Y.H., and Zhou, R.: First principles study on the elastic properties and electronic structures of (Fe, Cr)3C. Comput. Mater. Sci. 45, 986 (2009).CrossRefGoogle Scholar
Xiao, B., Feng, J., Zhou, C.T., Jiang, Y.H., and Zhou, R.: Mechanical properties and chemical bonding characteristics of Cr7C3 type multicomponent carbides. J. Appl. Phys. 109, 023507 (2011).CrossRefGoogle Scholar
Stadler, S., Winarski, R.P., Maclaren, J.M., Ederer, D.L., Vanek, J., Moewes, A., Grush, M.M., Callcott, T.A., and Perera, R.C.C.: Electronic structures of the tungsten borides WB, W2B, and W2B5. J. Electron Spectrosc. Relat. Phenom. 110–111, 75 (2000).CrossRefGoogle Scholar