THERMAL SCIENCE

International Scientific Journal

Wen-Yu Qian

,

Yu ChenORCID

FIRST-PRINCIPLES STUDY ON THE MECHANICAL PROPERTIES OF AL2ZNTM ALLOYS

ABSTRACT
The mechanical properties of Al2ZnTM(TM = Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, and Cd) alloys have been studied using the first-principles calculation. By analyzing the mechanical stability, it was found thatAl2ZnPd Al2ZnAg and Al2ZnCd are mechanically unstable, and the rest all mechanical stable. Therefore, in this work only studies the mechanical properties of Al2ZnTM (TM = Y, Zr, Nb, Mo, Tc, Ru, and Rh), including Young’s modulus, lattice constants, super cell volume, atomic weight and density. We found the Young’s modulus maximum is Al2ZnMo, the value is 239.01 GPa, the Al2ZnMo has maximum stiffness. The density of Al2ZnRu its maximum value 6586.00 kg/m3. In summary, studying the mechanical properties of Al2ZnTM provides more options for optimal design and advanced application of Al2ZnTM alloys.
KEYWORDS
fist-principles, mechanical stability, young’s modulus, alloys, density
PAPER SUBMITTED: 2024-06-17
PAPER REVISED: 2025-01-20
PAPER ACCEPTED: 2025-05-22
PUBLISHED ONLINE: 2026-04-12
DOI REFERENCE: https://doi.org/10.2298/TSCI2602057Q
CITATION EXPORT: view in browser or download as text file
THERMAL SCIENCE YEAR 2026, VOLUME 30, ISSUE No. 2, PAGES [1057 - 1065]
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First-principles study on the mechanical properties of Al2ZnTM alloys

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