ArticleScientific reports2024
Exploring the structural, elastic, electronic and thermal properties of Ti-Al-Me (Me = Cu, Fe and Ni) alloys by first-principles studies.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Electronic, mechanical, vibrational, and thermodynamic properties of 5,5'-bis(1,4-dinitro-1H-pyrazol-3-yl)-2,2'-bi(1,3,4-oxadiazole) based on first‑principles calculations.Journal of molecular modeling · 2026Article
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6 authors.
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Abstract
The welding of titanium alloys is an important topic in today's industrial field, and the interaction between the solder and the base material is crucial for the quality of the welded parts. The structural, elastic, electronic, and thermal properties of Ti-Al-Me (Me = Cu, Fe and Ni) alloys (TAMs) with the face-centered cubic structures were investigated using plane-wave pseudo potential method in the framework of density functional theory. Based on the calculated elastic constants combined with empirical and semi-empirical formulas, physical properties including ductility/brittleness, hardness and anisotropy were calculated. Moreover, thermodynamic information such as entropy, enthalpy, free energy, heat capacity and heat transfer coefficient were calculated. The results showed that TiAlFe
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