General Trends in Electronic Structure, Stability, Chemical Bonding and Mechanical Properties of Ultrahigh Temperature Ceramics TMB2 (TM = transition metal)

doi:10.1016/j.jmst.2014.09.014

Abstract

Abstract: The electronic structure, stability, chemical bonding and mechanical properties of 3d, 4d and 5d transition metal diboride TMB₂ were investigated using first-principles calculations based on density functional theory. All the primary chemical bonds, i.e., metallic, ionic and covalent have contributions to the bonding of TMB₂. The number of valence electrons of transition metals or the valence electron concentration (VEC) of TMB₂ has strong effects on the lattice parameters, stability and mechanical properties of TMB₂. Both lattice constants a and c decrease with VEC, but c decreases faster than a, which is attributed to the enhanced TM d-B p (sp²) bonding. Bulk modulus B of TMB₂ increases continuously with VEC due to the enhanced TM d-B p (sp²) and TM dd bonding. Shear modulus G increases with VEC, reaching a maximum at VEC = 3.33, and then decreases with further increase of VEC. YB₂ and MnB₂ have low Young's modulus and are predicted to have good thermal shock resistance. According to Pugh's criterion (G/B < 0.571), MnB₂, MoB₂ and WB₂ are predicted as ductile or damage tolerant ultrahigh temperature ceramics (UHTCs).

Key words: Ultrahigh temperature ceramics, Transition metal diborides, Electronic structure, Chemical bonding, Mechanical properties

Yanchun Zhou, Huimin Xiang, Zhihai Feng, Zhongping Li. General Trends in Electronic Structure, Stability, Chemical Bonding and Mechanical Properties of Ultrahigh Temperature Ceramics TMB₂ (TM = transition metal)[J]. J. Mater. Sci. Technol., 2015, 31(3): 285-294.

Figures/Tables 8

Crystal structure (a) and the dependence of lattice constants a and c on the valence electron concentration (b) of TMB2.

Electron density difference maps on (001) across V atoms (a), (002) across B atoms (b) and (110) across both V and B atoms (c) of VB2, a 2 ×

2 ×

2 cell was used.

(a) Total and projected electron density of states of YB2, decomposed charge density on (110) plane in the energy range (b) from -10.6 eV to -6.9 eV, (c) from -6.8 eV to -1.2 eV, and (d) near Fermi level, a 2 ×

2 ×

2 cell was used.

(a) Total and projected electron density of states of ZrB2, decomposed charge density on (110) plane in the energy range (b) from -12.7 eV to -7.8 eV, (c) from -7.5 eV to -1.4 eV, and (d) near Fermi level, a 2 ×

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General Trends in Electronic Structure, Stability, Chemical Bonding and Mechanical Properties of Ultrahigh Temperature Ceramics TMB₂ (TM = transition metal)

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