Effects of Pressure on the Structural, Mechanical, and Electronic Properties and Debye Temperature of Pd‐Based Alloy: First‐Principles Calculation,Physica Status Solidi (B) - Basic Solid State Physics

当前位置： X-MOL 学术 › Phys. Status Solidi B › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Effects of Pressure on the Structural, Mechanical, and Electronic Properties and Debye Temperature of Pd‐Based Alloy: First‐Principles Calculation
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-11-06 , DOI: 10.1002/pssb.202000490
Zihan Wang ₁ , Jianxin Zhang ₁ , Pan Li ₁ , Youjian Zhang ₁ , Huixin Jin ₁ , Cheng Xu ₁

Affiliation

Herein, the structural, mechanical, and electronic properties of Pd doped with Ti under different pressures are studied, using first‐principles calculations. The formation enthalpy is negative, demonstrating that the structure of the Pd–Ti alloy is thermodynamically stable. The corresponding mechanical stability conditions prove that the Pd–Ti alloy is mechanically stable. Moreover, the shear modulus, bulk modulus, ratios of bulk modulus to shear modulus, hardness, and Poisson's ratio are calculated. The results indicate that the hardness, ductility, and plasticity of the Pd–Ti alloy improve. In addition, the density of states, bond population, and Debye temperature as functions of pressure are investigated, revealing that the Pd–Ti alloy is metallic and the pressure does not make a huge change to the structure of the Pd–Ti alloy and makes the thermal conductivity and interatomic bonding of the Pd–Ti alloy improved. Theoretical basis is also provided for further research on Pd‐based alloys which probably have good prospects for superalloys.

中文翻译：

压力对Pd基合金的结构，机械和电子性能以及德拜温度的影响：第一性原理计算

在此，使用第一性原理计算研究了在不同压力下掺杂Ti的Pd的结构，机械和电子性能。形成焓为负，表明Pd-Ti合金的结构是热力学稳定的。相应的机械稳定性条件证明Pd-Ti合金具有机械稳定性。此外，计算剪切模量，体积模量，体积模量与剪切模量的比，硬度和泊松比。结果表明，Pd-Ti合金的硬度，延展性和可塑性得到了改善。此外，还研究了状态密度，键总数和德拜温度与压力的关系，揭示了Pd-Ti合金是金属的，并且压力不会对Pd-Ti合金的结构产生巨大的变化，并且使Pd-Ti合金的导热性和原子间键合得到改善。也为进一步研究Pd基合金提供了理论基础，这些Pd基合金可能具有良好的超合金前景。

更新日期：2020-11-06

点击分享查看原文

点击收藏

阅读更多本刊最新论文