First-principles investigation of phase stability and elastic properties of Laves phase TaCr2 by ruthenium alloying

IF 1.6 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

High Temperature Materials and Processes Pub Date : 2023-01-01 DOI:10.1515/htmp-2022-0255

Shishi Wei, Xuan Xiao, Kai Zhou, Jing Yao, Dezhi Chen

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Abstract

Abstract Based on the first-principles method of density functional theory, the microscopic mechanism of the effect of addition of alloying element Ru content on the stability and elastic properties of Laves phase TaCr2 was investigated by parameters such as formation enthalpy, electronic structure, and elastic constants. The addition of Ru atoms tends to preferentially occupy the lattice sites of Cr. With the increase in the Ru content, the alloying ability of Ta8Cr16−n Ru n (n = 0–6) becomes progressively weaker, the stability gradually decreases, whereas the Poisson’s ratio grows. The bonding peak appears to drop and widen, weakening the bonding strength of Ta–Cr atoms, rendering the shear deformation to be performed easily, thereby improving toughness. When the Ru content rises to 20.83 at%, the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio of the alloy attain the maximum value, the brittleness diminishes to the most extent, the resistance to elastic deformation is the strongest, as well at the optimum fracture toughness.

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钌合金化Laves相TaCr2的相稳定性和弹性的第一性原理研究

摘要基于密度泛函理论第一性原理方法，通过生成焓、电子结构和弹性常数等参数，研究了合金元素Ru含量对Laves相TaCr2稳定性和弹性性能影响的微观机理。随着Ru含量的增加，Ta8Cr16−n Ru n (n = 0 ~ 6)的合金化能力逐渐变弱，稳定性逐渐降低，泊松比增大。结合峰出现下降和变宽，削弱了Ta-Cr原子的结合强度，便于进行剪切变形，从而提高了韧性。当Ru含量达到20.83 %时，合金的体模量、剪切模量、杨氏模量和泊松比均达到最大值，脆性降低程度最大，抗弹性变形能力最强，断裂韧性最佳。

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来源期刊

High Temperature Materials and Processes 工程技术-材料科学：综合

CiteScore

2.50

自引率

0.00%

发文量

审稿时长

3.9 months

期刊介绍： High Temperature Materials and Processes offers an international publication forum for new ideas, insights and results related to high-temperature materials and processes in science and technology. The journal publishes original research papers and short communications addressing topics at the forefront of high-temperature materials research including processing of various materials at high temperatures. Occasionally, reviews of a specific topic are included. The journal also publishes special issues featuring ongoing research programs as well as symposia of high-temperature materials and processes, and other related research activities. Emphasis is placed on the multi-disciplinary nature of high-temperature materials and processes for various materials in a variety of states. Such a nature of the journal will help readers who wish to become acquainted with related subjects by obtaining information of various aspects of high-temperature materials research. The increasing spread of information on these subjects will also help to shed light on relevant topics of high-temperature materials and processes outside of readers’ own core specialties.