The physical properties of new MAX phase Zr3XC2(X=Cd, Sb): A DFT investigation

IF 3.5 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Materials Science Pub Date : 2025-01-15 DOI:10.1007/s10853-025-10596-0

Lei Sun, Linjie Miao, Yong Cao

引用次数: 0

Abstract

In this work, the effect of pressure on structural, mechanical, electronic and optical properties of Zr₃XC₂(X=Cd, Sb) predicted by first-principles calculation. Zr₃XC₂(X=Cd, Sb) has elastic anisotropy at 0 ~ 40GPa. Thermodynamic properties at different pressure and temperature are investigated by full quasi-harmonic approximation (full QHA). The Debye temperature of Zr₃XC₂ is more sensitive to pressure change than temperature change. The optical calculation shows the plasma frequency of Zr₃XC₂(X=Cd, Sb) is 35.13eV and 35.38eV.

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来源期刊

Journal of Materials Science 工程技术-材料科学：综合

CiteScore

7.90

自引率

4.40%

发文量

1297

审稿时长

2.4 months

期刊介绍： The Journal of Materials Science publishes reviews, full-length papers, and short Communications recording original research results on, or techniques for studying the relationship between structure, properties, and uses of materials. The subjects are seen from international and interdisciplinary perspectives covering areas including metals, ceramics, glasses, polymers, electrical materials, composite materials, fibers, nanostructured materials, nanocomposites, and biological and biomedical materials. The Journal of Materials Science is now firmly established as the leading source of primary communication for scientists investigating the structure and properties of all engineering materials.