Anisotropic elastic and thermal properties of titanium borides by first-principles calculations

Sun, L.; Gao, Yimin; Xiao, Bing; Li, Yefei; Wang, Guoliang

doi:10.1016/j.jallcom.2013.06.119

Cited by 143 publications

(70 citation statements)

References 52 publications

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“…E(M) and E(B 12 ) are the energies of M (M ¼ Ti, Zr and Hf) and α-B 12 , respectively. The calculated results of cohesive energies and formation enthalpies are given in Table 2, along with other available theoretical and experimental data [23][24][25]27,28,30,[39][40][41]. (Note: in this paper, the unit kJ/mol refers to kJ/mole of atoms.)…”

Section: Structural Properties and Stabilitymentioning

confidence: 99%

“…For cubic structure there are three independent elastic constants (C 11 , C 12 , and C 44 ), while for orthorhombic structure there are nine independent elastic constants (C 11 , C 12 , C 13 , C 22 , C 23 , C 33 , C 44 , C 55 and C 66 ). The calculated elastic constants C ij of NaCl-type, FeB-type and CrB-type MB (M ¼ Ti, Zr and Hf) monoborides, together with the available theoretical data [9,[25][26][27][28][29]43], are listed in Table 3. The elastic compliance matrices calculated directly from elastic constants are listed in Table 4.…”

Section: Elastic Constants and Polycrystalline Modulimentioning

confidence: 99%

“…The C 44 of cubic monoboride is prominent less than that of orthorhombic phase. The reason is that, compared to the orthorhombic phase, the covalent bonds in cubic phase are weakened due to the high coordination numbers of M and B atoms [28]. Usually, the polycrystalline elastic properties have higher practical application value than the single-crystal elastic properties.…”

Section: Elastic Constants and Polycrystalline Modulimentioning

confidence: 99%

“…The elastic properties and formation enthalpy of FeB-type TiB have been calculated by using the density functional theory (DFT) [9,[26][27][28][29]. There are different in the theoretical results of elastic constants among the reported literatures.…”

Section: Introductionmentioning

confidence: 99%

“…Only the formation enthalpy for FeB-type ZrB is calculated and the values are À 79.3 [23], À 67.1 or À 72.6 kJ/mol [24]. The formation enthalpy of NaCltype TiB is larger than that of FeB-type TiB, indicating that orthorhombic TiB is more stable than cubic TiB [28]. Although the elastic properties of NaCl-type ZrB have been investigated [30], the important elastic anisotropy, which is closely related to the possibility of inducing micro-cracks in materials, is still lack.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Structural, anisotropic elastic and thermal properties of MB (M=Ti, Zr and Hf) monoborides

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Duan

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Section: Structural Properties and Stabilitymentioning

confidence: 99%

Section: Elastic Constants and Polycrystalline Modulimentioning

confidence: 99%

Section: Elastic Constants and Polycrystalline Modulimentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structural, anisotropic elastic and thermal properties of MB (M=Ti, Zr and Hf) monoborides

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First Principles Study of Mechanical Properties and Electronic Structures of Vanadium‐Doped TiC and TiN

Sun

Liu

et al. 2018

Adv Eng Mater

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The mechanical properties and electronic structures of TiC and TiN with different doping ratio of vanadium (V) are studied in this work using the first principles calculations. The simulation results show that Ti1−xVxN has lower formation energy than Ti1−xVxC, suggesting higher chemical stability of Ti1−xVxN. Ti0.25V0.75C and TiN show larger hardness than other Ti1−xVxC and Ti1−xVxN compounds. The anisotropic Young's modulus of Ti1−xVxC and Ti1−xVxN models are plotted in 3D surface constructions, and VN exhibited the strongest anisotropy. The uniaxial tensile simulation of Ti1−xVxC and Ti1−xVxN are conducted along [111] direction. The tensile strength of Ti1−xVxN is stronger than Ti1−xVxC. The tensile strength increases with the increasing of V‐doping ratio. Furthermore, the electronic structures of Ti1−xVxC and Ti1−xVxN are estimated. The modeling techniques used in this work and the calculation results are helpful for systematically understanding the properties of Ti1−xVxC and Ti1−xVxN in nanoscale.

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Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

Shi

Zhu

et al. 2019

Physica Status Solidi (b)

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The effects of hydrostatic pressure and biaxial strains on the elastic, electronic, and lattice vibrational properties of a new superhard material trigonal boron nitride (T‐BN) are studied by first‐principles calculation. The mechanical and dynamical stabilities of T‐BN are confirmed by elastic constants criteria and phonon dispersion curves. It is found that all elastic constants and elastic modulus increase (decrease) under pressure and compressive (tensile) strain ϵxx. The Vicker's hardness of every single chemical bond as well as the crystal is calculated by a microscopic model. The hardness of T‐BN 55.5 GPa is smaller than that in c‐BN (64 GPa) but increases significantly with increasing pressure and compressive ϵxx. The anisotropic index and anisotropic velocities, as well as the Debye temperature for T‐BN are also discussed. Moreover, the computational infrared absorption spectra exhibit significant blueshift under pressure and −5%<ϵxx<3%, while redshift of A3 and E4 modes can be observed when ϵxx>3%. Electronic calculation shows the T‐BN is an indirect band‐gap semiconductor, and energy gap decreases monotonically under computational conditions. Analysis based on density of states is conducted, clarifying the causes of bonding and bandgap changes in T‐BN.

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Anisotropic elastic and thermal properties of titanium borides by first-principles calculations

Cited by 143 publications

References 52 publications

Structural, anisotropic elastic and thermal properties of MB (M=Ti, Zr and Hf) monoborides

Structural, anisotropic elastic and thermal properties of MB (M=Ti, Zr and Hf) monoborides

First Principles Study of Mechanical Properties and Electronic Structures of Vanadium‐Doped TiC and TiN

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

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