Exploring the electronic structures and mechanical properties of (TiZrHfNbTa)C1-xNx high-entropy carbonitrides from first-principles calculations

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-02-26 DOI:10.1016/j.ssc.2025.115890

Hongshu Jin , Zhiying Lv , Fanyong Zhang , Senlong He , Ying Luo , Liangquan Wang , Fuxing Yin

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Abstract

In this study, the effects of different N contents on the mechanical and electronic properties of (TiZrHfNbTa)C_1-xN_x high-entropy carbonitrides were studied by density functional theory. The special quasi-random structure (SQS) method was employed to construct the cell structures. Results indicated that high-entropy alloys exhibited excellent mechanical properties due to their inherent lattice distortion effect. The introduction of the N element reduced the hardness, and the fracture toughness decreased first and then increased. In the (TiZrHfNbTa)CN system, the maximum hardness of 25.47 GPa was observed at (TiZrHfNbTa)C_0.72N_0.28 composition. The highest fracture toughness of 3.534 MPa m^1/2 was achieved at the composition of (TiZrHfNbTa)C_0.75N_0.25. Additionally, electron localization function (ELF) and differential charge density (DCD) analyses reveal that the addition of N weakens the bonding strength between metal and nonmetal atoms. The Debye temperature of (TiZrHfNbTa)CN drops as the N content goes up, HTC_0.59N_0.41 has a Debye temperature peaking after 1500 K, higher than that of HTC.

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本研究通过密度泛函理论研究了不同 N 含量对 (TiZrHfNbTa)C1-xNx 高熵碳氮化物的机械和电子特性的影响。采用特殊准随机结构（SQS）方法构建了晶胞结构。结果表明，高熵合金因其固有的晶格畸变效应而表现出优异的机械性能。N 元素的引入降低了硬度，断裂韧性先降后升。在 (TiZrHfNbTa)CN 体系中，(TiZrHfNbTa)C0.72N0.28 成分的硬度最高，达到 25.47 GPa。成分为 (TiZrHfNbTa)C0.75N0.25 时的断裂韧性最高，为 3.534 MPa m1/2。此外，电子定位功能（ELF）和差分电荷密度（DCD）分析表明，N 的加入削弱了金属和非金属原子之间的结合强度。随着 N 含量的增加，(TiZrHfNbTa)CN 的 Debye 温度下降，HTC0.59N0.41 的 Debye 温度在 1500 K 后达到峰值，高于 HTC。

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.