A Comparative analysis of the physical properties of predicted MAX phases V2SnN and V2SnB with the synthesized V2SnC: Insights from DFT calculations

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-11-03 DOI:10.1016/j.comptc.2024.114971

O. Baraka , M. Fodil , A. Mokadem , Mohammed Benali Kanoun , Souraya Goumri-Said

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Abstract

The M_n+1AX_n phases, known for their unique combination of metallic and ceramic properties, have attracted significant attention due to their potential applications in extreme environments. In this study, we use density functional theory to investigate the structural, electronic, elastic, mechanical, and thermodynamic properties of V₂SnX (X = B and N) compounds. Our results confirm that both compounds are elastically, thermodynamically, and dynamically stable, with a ductile nature. The metallic behavior is further supported by electronic band structures and density of states analysis, with V-d states playing a key role in electrical conductivity. Using the quasi-harmonic Debye model, we also examine the effects of temperature and pressure, finding that the bulk modulus and Debye temperature decrease with rising pressure below 50 GPa. Based on these findings, V₂SnX compounds are ideal candidates for high-performance applications in harsh conditions, where materials need to maintain stability, conductivity, and resistance to thermal and mechanical stress.

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预测的 MAX 相 V2SnN 和 V2SnB 与合成的 V2SnC 的物理性质对比分析：DFT 计算的启示

Mn+1AXn 相以其独特的金属和陶瓷特性组合而闻名，因其在极端环境中的潜在应用而备受关注。在本研究中，我们利用密度泛函理论研究了 V2SnX（X = B 和 N）化合物的结构、电子、弹性、机械和热力学性质。研究结果证实，这两种化合物在弹性、热力学和动力学上都很稳定，具有韧性。电子能带结构和态密度分析进一步证实了这种金属特性，其中 V-d 态在导电性方面起着关键作用。利用准谐波德拜模型，我们还研究了温度和压力的影响，发现在 50 GPa 以下，随着压力的升高，体积模量和德拜温度都会降低。基于这些发现，V2SnX 复合物是恶劣条件下高性能应用的理想候选材料，在这种条件下，材料需要保持稳定性、导电性以及抗热和抗机械应力性。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.