Phase stability, elasticity, hardness and electronic structures for binary MnBm (M = Ni, Cr, Mo, W, n = 23, 5, 3, 1, m = 6, 3, 2, 1) borides: a comprehensive study using first principles

Zhang, H. K.; Chen, Jieshi; Zhang, L. X.; Yu, Zhishui; Zhang, Peilei; Zhang, Y. Z.; Yu, Chun; Lü, Hao

doi:10.1080/01411594.2019.1692015

Cited by 15 publications

(2 citation statements)

References 52 publications

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“…It is worth mentioning that formation enthalpy in (kJ or eV per mole) of each crystal is necessary to elucidate the intrinsic differences in energetic states. However, it is documented that the A 2 XY 6 are much more stable crystals compared to other crystals such as AXY 3 . − Some of the literature reported formation enthalpies of A 2 XY 6 compounds such as fluorides, mainly by using some calculation approaches such as the Born–Fajans–Haber thermochemical cycle …”

Section: Theoretical Methodsmentioning

confidence: 99%

Prediction of Lattice Constant of A₂XY₆ Cubic Crystals Using Gene Expression Programming

et al. 2020

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Lattice constant is one of the paramount parameters that mark the quality of thin film fabrication. Numerous research efforts have been made to calculate and measure lattice constant, including experimental and empirical approaches. Not withstanding these efforts, a reliable and simple-to-use model is still needed to predict accurately this vital parameter. In this study, gene expression programming (GEP) approach was implemented to establish trustworthy model for prediction of the lattice constant of A2XY6 (A = K, Cs, Rb, TI; X = tetravalent cation; and Y = F, Cl, Br, I) cubic crystals based on a comprehensive experimental database. The obtained results showed that the proposed GEP correlation provides excellent prediction performance with an overall average absolute relative deviation (AARD%) of 0.3596% and a coefficient of determination (R 2) of 0.9965. Moreover, the comparison of the performance between the newly proposed correlation and the best pre-existing paradigms demonstrated that the established GEP correlation is more robust, reliable, and efficient than the prior models for prediction of lattice constant of A2XY6 cubic crystals.

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Section: Theoretical Methodsmentioning

confidence: 99%

Prediction of Lattice Constant of A₂XY₆ Cubic Crystals Using Gene Expression Programming

et al. 2020

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“…For example, Cr 2 B is better than CrB 2 in hardness, and Ni 2 B is better than NiB as well. 20 − 22 This clarifies that directional covalent bonds can promote an increase in hardness; however, it does not mean that a high concentration of B is necessarily beneficial for hardness. This is also confirmed by the material TaB, which is harder than TaB 2 .…”

Section: Introductionmentioning

confidence: 99%

Revealing the Unusual Boron-Pinned Layered Substructure in Superconducting Hard Molybdenum Semiboride

Bao

et al. 2021

ACS Omega

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Improving the poor electrical conductivity of hard materials is important, as it will benefit their application. High-hardness metallic Mo 2 B was synthesized by high-pressure and high-temperature methods. Temperature-dependent resistivity measurements suggested that Mo 2 B has excellent metallic conductivity properties and is a weakly coupled superconductor with a T c of 6.0 K. The Vickers hardness of the metal-rich molybdenum semiboride reaches 16.5 GPa, exceeding the hardness of MoB and MoB 2 . The results showed that a proper boron concentration can improve the mechanical properties, not necessarily a high boron concentration. First-principles calculations revealed that the pinning effect of light elements is related to hardness. The high hardness of boron-pinned layered Mo 2 B demonstrated that the design of high-hardness conductive materials should be based on the structure formed by light elements rather than high-concentration light elements.

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The Site Preferences of Transition Elements and Their Synergistic Effects on the Bonding Strengthening and Structural Stability of γ′-Ni3Al Precipitates in Ni-Based Superalloys: A First-Principles Investigation

Eriş

Akdeniz

Mekhrabov

2021

Metall Mater Trans A

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Phase stability, elasticity, hardness and electronic structures for binary MnBm (M = Ni, Cr, Mo, W, n = 23, 5, 3, 1, m = 6, 3, 2, 1) borides: a comprehensive study using first principles

Cited by 15 publications

References 52 publications

Prediction of Lattice Constant of A₂XY₆ Cubic Crystals Using Gene Expression Programming

Prediction of Lattice Constant of A₂XY₆ Cubic Crystals Using Gene Expression Programming

Revealing the Unusual Boron-Pinned Layered Substructure in Superconducting Hard Molybdenum Semiboride

The Site Preferences of Transition Elements and Their Synergistic Effects on the Bonding Strengthening and Structural Stability of γ′-Ni3Al Precipitates in Ni-Based Superalloys: A First-Principles Investigation

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Phase stability, elasticity, hardness and electronic structures for binary MnBm (M = Ni, Cr, Mo, W, n = 23, 5, 3, 1, m = 6, 3, 2, 1) borides: a comprehensive study using first principles

Cited by 15 publications

References 52 publications

Prediction of Lattice Constant of A2XY6 Cubic Crystals Using Gene Expression Programming

Prediction of Lattice Constant of A2XY6 Cubic Crystals Using Gene Expression Programming

Revealing the Unusual Boron-Pinned Layered Substructure in Superconducting Hard Molybdenum Semiboride

The Site Preferences of Transition Elements and Their Synergistic Effects on the Bonding Strengthening and Structural Stability of γ′-Ni3Al Precipitates in Ni-Based Superalloys: A First-Principles Investigation

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Prediction of Lattice Constant of A₂XY₆ Cubic Crystals Using Gene Expression Programming

Prediction of Lattice Constant of A₂XY₆ Cubic Crystals Using Gene Expression Programming