Predicting potential hard materials in NbB ternary boride: First-principles calculations

IF 4.2 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
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Abstract

To identify potential superhard materials, we conducted a comprehensive theoretical investigation of the thermodynamic and kinetic stability, mechanical properties, electronic structure, Debye temperatures and melting point of sixteen ternary transition metal borides NbTMBx (x = 1, 2, 4 and TM = Ti, V, Fe, Co, Ni, Zr, Ru, Hf, W, Os) using first-principles methods. Our findings indicate that, with the exception of NbFeB, NbRuB, and NbWB, all other borides exhibit both thermodynamic and kinetic stability. Notably, NbTiB4, NbVB4, NbZrB4 and NbHfB4 demonstrate superior hardness and enhanced resistance to deformation, with NbTiB4 showing an impressive hardness value of 40.84 GPa, positioning it as a promising candidate for superhard materials. Both NbVB4 and NbTiB4 have very high Debye temperatures and melting points and can be used in high temperature environments. We further explored the mechanical properties of NbTiB4 at elevated temperatures by employing a combination of first-principles and quasi-static methods. Our analysis reveals that the elastic constants and moduli of NbTiB4 decrease with increasing temperature. Additionally, bonding analysis indicates that all NbB ternary borides exhibit hybridization involving metallic, ionic, and covalent interactions, resulting in the formation of exceptionally strong covalent bonds between boron atoms.
预测 NbB 三元硼化物中潜在的硬质材料:第一原理计算
为了确定潜在的超硬材料,我们采用第一原理方法对十六种三元过渡金属硼化物 NbTMBx(x = 1、2、4 和 TM = Ti、V、Fe、Co、Ni、Zr、Ru、Hf、W、Os)的热力学和动力学稳定性、机械性能、电子结构、德拜温度和熔点进行了全面的理论研究。我们的研究结果表明,除了 NbFeB、NbRuB 和 NbWB 之外,所有其他硼化物都表现出热力学和动力学稳定性。值得注意的是,NbTiB4、NbVB4、NbZrB4 和 NbHfB4 显示出卓越的硬度和更强的抗变形能力,其中 NbTiB4 显示出 40.84 GPa 的惊人硬度值,有望成为超硬材料的候选材料。NbVB4 和 NbTiB4 的德拜温度和熔点都非常高,可用于高温环境。我们结合第一原理和准静态方法,进一步探索了 NbTiB4 在高温下的力学性能。我们的分析表明,NbTiB4 的弹性常数和模量随温度升高而降低。此外,成键分析表明,所有 NbB 三元硼化物都表现出涉及金属、离子和共价相互作用的杂化,从而在硼原子间形成异常牢固的共价键。
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来源期刊
CiteScore
7.00
自引率
13.90%
发文量
236
审稿时长
35 days
期刊介绍: The International Journal of Refractory Metals and Hard Materials (IJRMHM) publishes original research articles concerned with all aspects of refractory metals and hard materials. Refractory metals are defined as metals with melting points higher than 1800 °C. These are tungsten, molybdenum, chromium, tantalum, niobium, hafnium, and rhenium, as well as many compounds and alloys based thereupon. Hard materials that are included in the scope of this journal are defined as materials with hardness values higher than 1000 kg/mm2, primarily intended for applications as manufacturing tools or wear resistant components in mechanical systems. Thus they encompass carbides, nitrides and borides of metals, and related compounds. A special focus of this journal is put on the family of hardmetals, which is also known as cemented tungsten carbide, and cermets which are based on titanium carbide and carbonitrides with or without a metal binder. Ceramics and superhard materials including diamond and cubic boron nitride may also be accepted provided the subject material is presented as hard materials as defined above.
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