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First-principles calculations to investigate the structural, elastic and thermodynamic properties of full-Heusler MgXY2 (X = Zn, Cd, Y = Ag, Au, Cu) compounds     
Yazarlar (4)
Tahsin Özer
Türkiye
Doç. Dr. Murat ÇANLI Doç. Dr. Murat ÇANLI
Kırşehir Ahi Evran Üniversitesi, Türkiye
Nihat Arıkan
Osmaniye Korkut Ata Üniversitesi, Türkiye
Ali İhsan Öztürk
Türkiye
Devamını Göster
Özet
Magnesium and its compounds are recognized as favorable materials for structural uses, primarily due to their lightweight nature and remarkable specific strength. This research employed first-principles methodologies to investigate how pressure affects the crystal structure along with the elastic and thermodynamic characteristics of MgXY2 (X=Zn, Cd, and Y= Ag, Au, Cu) compounds. All analyses were implemented via the Perdew-Burke-Ernzerhof variant of the Generalized Gradient Approximation alongside a plane-wave ultrasoft pseudopotential approach. The findings on the elastic constants indicated that these MgXY2 compounds have maintained their stability at pressures up to 500 kBar. These constants informed detailed assessments of properties like elastic modulus, Poisson's ratio, Vickers hardness, and material anisotropy. The Quantum Espresso software was utilized to calculate melting points, Debye temperature, and minimum thermal conductivity values. A temperature range spanning from 0 to 800 K allowed for an evaluation of vibrational energy, free energy, entropy, and specific heat capacity metrics. The anticipated physical attributes suggest significant potential for these magnesium compounds in biomedical fields.
Anahtar Kelimeler
Elastic properties | Heusler | Mechanical properties | Quantum espresso | Thermodynamic properties
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı Journal of Magnesium and Alloys
Dergi ISSN 2213-9567 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q1
Makale Dili İngilizce
Basım Tarihi 05-2025
Cilt No 13
Sayı 5
Sayfalar 2295 / 2306
Doi Numarası 10.1016/j.jma.2025.03.012
Makale Linki https://doi.org/10.1016/j.jma.2025.03.012