Semimetal P-6m2-WP with high hardness and superconductivity

IF 4.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY International Journal of Refractory Metals & Hard Materials Pub Date : 2025-09-01 Epub Date: 2025-04-19 DOI:10.1016/j.ijrmhm.2025.107187

Yingying Chen , Zheng Ma , Xilong Dou , Gang Jiang

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Abstract

Transition metal W-P compounds with excellent mechanical and superconducting properties have attracted tremendous research interest. Herein, the mechanical, phonon, and superconducting properties of five W-P compounds are studied by first-principles and electron-phonon calculations. The phonon and elastic constants calculated results reveal that the five W-P compounds are dynamically and mechanically stable. Simultaneously, these compounds are elastic anisotropic. The Cmc21-WP₂ has high hardness of 21.04 GPa, which is harder than W₂C (15.5 GPa) [Int. J. Refract. Met. H. 2024, 123, 106,745]. Furthermore, the P-6 m2-WP not only has excellent mechanical properties with the larger stiffness and hardness (16.66 GPa), but also has superconducting critical temperature of 0.62 K mainly due to the low-frequency (below 6THz) acoustic phonon modes originated from the motion of W-5d atoms.

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具有高硬度和超导性的半金属P-6m2-WP

过渡金属W-P化合物以其优异的力学性能和超导性能引起了广泛的研究兴趣。本文通过第一性原理和电子-声子计算研究了五种W-P化合物的力学、声子和超导性质。声子常数和弹性常数的计算结果表明，这五种W-P化合物是动态和机械稳定的。同时，这些化合物具有弹性各向异性。Cmc21-WP2具有21.04 GPa的高硬度，比W2C （15.5 GPa）的硬度要高。j .折射。满足。[j].科学通报，2016,33(2):1 - 4。此外，P-6 m2-WP不仅具有较高的刚度和硬度（16.66 GPa），而且由于W-5d原子运动产生的低频声子模式（低于6THz），其超导临界温度为0.62 K。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

$International Journal of Refractory Metals & Hard Materials$

International Journal of Refractory Metals & Hard Materials 工程技术-材料科学：综合

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.