nucВестник НЯЦ РКNNC RK Bulletin1729-75161729-7885Национальный ядерный центр Республики Казахстан10.52676/1729-7885-2025-2-118-124nuc-826Research ArticleСтатьиИССЛЕДОВАНИЕ СТРУКТУРНЫХ, ЭЛЕКТРОННЫХ И МЕХАНИЧЕСКИХ ХАРАКТЕРИСТИК ПОЛУГЕЙСЛЕРОВСКИХ СПЛАВОВ CuNiZ (Z = Al, Ga, Sb, Sn) НА ОСНОВЕ ПЕРВЫХ ПРИНЦИПОВFIRST-PRINCIPLES STUDY OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF CuNiZ (Z = Al, Ga, Sb, Sn) HALF-HEUSLER ALLOYShttps://orcid.org/0009-0001-6713-5626СолтанбекН. С.SoltanbekN. S.

Астана

Astana

sns.nurgul@mail.ruМерәліН. А.MeraliN. A.

Астана

Astana

Nurpeis.93@mail.ruАбуоваФ. У.AbuovaF. U.

Астана

Astana

АбуоваА. У.AbuovaA. U.

Астана

Astana

ЗәкиеваЖ. Е.ZakiyevaZ. Y.

Астана

Astana

ИнербаевТ. М.InerbaevT. M.

Астана

Astana

Евразийский национальный университет им. Л.Н. ГумилеваКазахстанL. N. Gumilyov Eurasian National UniversityKazakhstanМеждународный университет АстанаКазахстанAstana International UniversityKazakhstan20251407202502118124Copyright © Солтанбек Н.С., Мерәлі Н.А., Абуова Ф.У., Абуова А.У., Зәкиева Ж.Е., Инербаев Т.М., 20252025Солтанбек Н.С., Мерәлі Н.А., Абуова Ф.У., Абуова А.У., Зәкиева Ж.Е., Инербаев Т.М.Soltanbek N.S., Merali N.A., Abuova F.U., Abuova A.U., Zakiyeva Z.Y., Inerbaev T.M.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://journals.nnc.kz/jour/article/view/826

В данной работе проведено систематическое исследование структурных, электронных и механических свойств полухейслеровских сплавов CuNiZ (Z = Al, Ga, Sb, Sn) на основе теории функционала плотности (DFT). Полученные результаты подтверждают динамическую и механическую стабильность этих сплавов, а также позволяют охарактеризовать их структурную симметрию и природу химических связей. Анализ электронных свойств показал, что сплавы CuNiZ обладают металлическим характером, а расчет упругих модулей и коэффициента Пуассона дал представление об их механической прочности. Дополнительно проведенные расчеты подтвердили преобладание ионной связи в данных сплавах, а также их соответствие основным критериям механической устойчивости. Сплавы CuNiAl, CuNiSb и CuNiSn оказались механически стабильными, при этом для них были определены коэффициенты анизотропии и другие упругие параметры. Данное исследование демонстрирует, что полухейслеровские сплавы CuNiZ являются перспективными кандидатами для использования в качестве функциональных материалов. В частности, их механическая прочность и структурные особенности позволяют рассматривать эти материалы как потенциальные кандидаты для применения в термоэлектрических и спинтронных устройствах.

In this study, a systematic investigation of the structural, electronic, and mechanical properties of CuNiZ (Z = Al, Ga, Sb, Sn) half-Heusler alloys was carried out based on density functional theory (DFT). The obtained results confirm the dynamical and mechanical stability of these alloys and provide insights into their structural symmetry and bonding nature. The electronic structure analysis revealed that CuNiZ alloys exhibit metallic behavior, while the calculated elastic moduli and Poisson's ratio characterize their mechanical strength. Furthermore, the calculations indicated the dominance of ionic bonding in these alloys and confirmed their compliance with fundamental mechanical stability criteria. The CuNiAl, CuNiSb, and CuNiSn alloys were found to be mechanically stable, with their anisotropy coefficients and other elastic parameters determined. This study demonstrates that CuNiZ half-Heusler alloys are promising candidates for functional materials. In particular, their mechanical robustness and structural properties make them potential candidates for applications in thermoelectric and spintronic devices.

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The authors declare that there are no conflicts of interest present.