Structural, elastic, electronic and hardness properties of osmium diboride predicted from first principles calculations

Feng, Shiquan; Yang, Yang; Guo, Feng; Su, Lei; Cheng, Xuerui; Yuan, Chaosheng; Yang, Kun

doi:10.1016/j.jallcom.2020.156098

Cited by 14 publications

(22 citation statements)

References 40 publications

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“…Among them, oP6-OsB 2 (Fig. 1a) is the most stable phase at 0 GPa, which is consistent with previous experimental 8,9,26 and theoretical 22,23,27 results. Moreover, we found that hP6-OsB 2 (Fig.…”

Section: Resultssupporting

confidence: 91%

“…Table 2. It is obvious that our obtained results are consistent well www.nature.com/scientificreports/ with the available theoretical data 24,25,27,41 . Moreover, the obtained elastic constants of oI12-OsB 2 at 400 GPa are also included in Table 2, but unfortunately there is no data can be compared with them.…”

Section: Resultssupporting

confidence: 90%

“…According to the obtained B and G, we can further calculated Young's modulus E and Poisson's ratio σ by www.nature.com/scientificreports/ As shown in Table 3, our calculated results are consistent well with the available experimental 4 or other calculated data 24,25,27,41 . Generally, a higher value of E indicates that the material is stiffer, while a smaller value of σ indicates that the covalent bond is more directional.…”

Section: Resultssupporting

confidence: 81%

“…As mentioned above, previous studies 9,27,28 have predicted several stable OsB 2 structures under different pressures. However, the reported stable phases of OsB 2 were not in agreement with each other.…”

mentioning

confidence: 78%

“…OsB 2 as a potential hard material, its structure and internal physical properties have been extensively studied in resent years [8][9][10][11][12][22][23][24][25][26][27] . To our best knowledge, OsB 2 was first synthesized by Cumberland et al 8 through resistive heating method.…”

mentioning

confidence: 99%

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Crystal structures and mechanical properties of osmium diboride at high pressure

Wang

Liu

Yan

et al. 2021

Sci Rep

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We have investigated the crystal structures and mechanical properties of osmium diboride (OsB2) based on the density functional theory. The structures of OsB2 from 0 to 400 GPa were predicted using the particle swarm optimization algorithm structure prediction technique. The orthorhombic Pmmn structure of OsB2 (oP6-OsB2) was found to be the most stable phase under zero pressure and it will transfer to the hexagonal P63/mmc structure (hP6-OsB2) around 12.4 GPa. Meanwhile, we have discovered a new stable orthorhombic Immm structure (oI12-OsB2) above 379.6 GPa. After that, a thorough and comprehensive investigation on mechanical properties of different OsB2 phases is performed in this work. Further studies showed that the hardness of oP6-OsB2 and hP6-OsB2 at zero pressure is 15.6 and 20.1 GPa, while that for oI12-OsB2 under 400 GPa is 15.4 GPa, indicating that these three phases should be potentially hard materials rather than superhard materials. Finally, the pressure–temperature phase diagram of OsB2 is constructed for the first time by using the quasi-harmonic approximation method. Our results showed that the transition pressures of oP6-OsB2 → hP6-OsB2 and hP6-OsB2 → oI12-OsB2 all decreases appreciably with the increase of temperature.

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Section: Resultssupporting

confidence: 91%

Section: Resultssupporting

confidence: 90%

Section: Resultssupporting

confidence: 81%

mentioning

confidence: 78%

mentioning

confidence: 99%

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Crystal structures and mechanical properties of osmium diboride at high pressure

Wang

Liu

Yan

et al. 2021

Sci Rep

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First‐Principles Study of the Properties of Pmn21‐B₁₋_xAl_xAs

Yang

Yue

et al. 2022

Cryst. Res. Technol.

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A class of structures, Pmn21-B 1−x Al x As (x = 0, 0.25, 0.5, 0.75) is predicted and its mechanical, electronic and optical properties are calculated by first-principles calculations. The ground-state structural stability of Pmn21-B 1−x Al x As at 0 and 100 GPa pressure is confirmed by analyzing the obtained binding energies, enthalpy of formation, and phonon spectra. The calculated elastic constants, Poisson's ratio, shear modulus, and bulk modulus indicate that B 0.75 Al 0.25 As and BAs exhibit brittleness, and B 0.25 Al 0.75 As and B 0.5 Al 0.5 As exhibit ductility. The energy band structures of Pmn21-B 1−x Al x As (x = 0, 0.25, 0.5, 0.75, 1) calculated by the HSE06 mixing function are direct band gaps, and the band gaps are 1.833, 0.868, 1.498, 1.630 and 2.372 eV. The optical properties of Pmn21-B 1−x Al x As (x = 0, 0.25, 0.5, 0.75) are analyzed. For these four Pmn21-B 1−xx Al x As (x = 0, 0.25,0.5, 0.75), the static refractive indices n(0) are 2.53, 2.52, 2.52 and 3.11, and the peak reflection coefficients are 13.1, 12.5, 11.8 and 11.5 eV, respectively. The absorption spectrum is mainly in the range of 0 eV-18 eV, and the absorption spectrum maxima of Pmn21-B 1−x Al x As are located at 7.15, 6.7, 6.2 and 5.2 eV. The maximum real parts of conductivity of Pmn21-B 1−x Al x As (x = 0, 0.25, 0.5, 0.75) are located at 6.38, 6.1, 5.48 and 4.7 eV, respectively.

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Ab initio study of hypothetical Ti₃AlB₂ and two new designed layered ordered double‐transition metals MAX compound Ti₂ZrAlB₂

Feng

Guo

Wang

et al. 2022

Int J of Quantum Chemistry

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We have designed Ti3AlB2 and two new layered ordered double‐transition metals MAX compound Ti2ZrAlB2 based on the structure of Ti3AlC2. By first‐principles calculations with density functional theory, their structure, phase stability, elastic properties, electronic properties, and thermal properties have been further investigated. Results show that they are all energetic, thermodynamically and mechanically stable. The bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Debye temperature were computed to discuss their elastic and thermal properties. Results show that they are all good ductile materials with high melting points. Density of states and electron localization function of these three phases were presented to research the chemical bonds and explore the reason limiting their melting points.

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Structural, elastic, electronic and hardness properties of osmium diboride predicted from first principles calculations

Cited by 14 publications

References 40 publications

Crystal structures and mechanical properties of osmium diboride at high pressure

Crystal structures and mechanical properties of osmium diboride at high pressure

First‐Principles Study of the Properties of Pmn21‐B₁₋_xAl_xAs

Ab initio study of hypothetical Ti₃AlB₂ and two new designed layered ordered double‐transition metals MAX compound Ti₂ZrAlB₂

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Structural, elastic, electronic and hardness properties of osmium diboride predicted from first principles calculations

Cited by 14 publications

References 40 publications

Crystal structures and mechanical properties of osmium diboride at high pressure

Crystal structures and mechanical properties of osmium diboride at high pressure

First‐Principles Study of the Properties of Pmn21‐B1−xAlxAs

Ab initio study of hypothetical Ti3AlB2 and two new designed layered ordered double‐transition metals MAX compound Ti2ZrAlB2

Contact Info

Product

Resources

About

First‐Principles Study of the Properties of Pmn21‐B₁₋_xAl_xAs

Ab initio study of hypothetical Ti₃AlB₂ and two new designed layered ordered double‐transition metals MAX compound Ti₂ZrAlB₂