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<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="ru"><front><journal-meta><journal-id journal-id-type="publisher-id">vestvfu</journal-id><journal-title-group><journal-title xml:lang="ru">Вестник Северо-Восточного федерального университета имени М. К. Аммосова</journal-title><trans-title-group xml:lang="en"><trans-title>Vestnik of North-Eastern Federal University</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">2222-5404</issn><issn pub-type="epub">2587-5620</issn><publisher><publisher-name>Северо-Восточный федеральный университет имени М.К. Аммосова</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.25587/2222-5404-2025-22-3-23-36</article-id><article-id custom-type="elpub" pub-id-type="custom">vestvfu-630</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>ФИЗИЧЕСКИЕ НАУКИ</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="en"><subject>PHYSICAL SCIENCES</subject></subj-group></article-categories><title-group><article-title>Анализ влияния ближнего порядка на механизмы деформации при сдвиге высокоэнтропийных сплавов TiNbZrV и TiNbZrHf</article-title><trans-title-group xml:lang="en"><trans-title>Analysis of short-range ordering effect on shear deformation mechanisms of high-entropy alloys TiNbZrV and TiNbZrHf</trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><contrib-id contrib-id-type="orcid">https://orcid.org/0000-0003-4760-5747</contrib-id><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Давлетбаков</surname><given-names>А. А.</given-names></name><name name-style="western" xml:lang="en"><surname>Davletbakov</surname><given-names>A. A.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Давлетбаков Арслан Асхатович – инженер молодежной лаборатории «Металлы и сплавы при экстремальных воздействиях».</p><p>Уфа</p></bio><bio xml:lang="en"><p>Arslan A. Davletbakov – Engineer of Youth Research Laboratory “Metals and Alloys under Extreme Effects”, Ufa University of Science and Technology.</p><p>Ufa</p></bio><email xlink:type="simple">arslan@mail.ru</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><contrib-id contrib-id-type="orcid">https://orcid.org/0000-0001-5388-3466</contrib-id><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Бабичева</surname><given-names>Р. И.</given-names></name><name name-style="western" xml:lang="en"><surname>Babicheva</surname><given-names>R. I.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Бабичева Рита Исмагиловна – к. ф.-м. н., с. н. с. молодежной лаборатории «Металлы и сплавы при экстремальных воздействиях», ФГБОУ ВО «УУНиТ»; научный сотрудник, ИФМК ФГБНУ «УФИЦ РАН».</p><p>Уфа</p><p>ResearcherID AAT-6126-2021, Scopus ID 36547494300</p></bio><bio xml:lang="en"><p>Rita I. Babicheva – Cand. Sci. (Phys. and Math.), Senior Researcher of Youth Research Laboratory “Metals and Alloys under Extreme Effects”, Ufa University of Science and Technology; Researcher, Institute of Molecule and Crystal Physics of the Ufa Federal Research Center RAS.</p><p>Ufa</p><p>Researcher ID AAT-6126-2021, Scopus ID 36547494300</p></bio><email xlink:type="simple">ri.babicheva@gmail.com</email><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author" corresp="yes"><contrib-id contrib-id-type="orcid">https://orcid.org/0000-0002-7298-0226</contrib-id><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Семёнова</surname><given-names>М. Н.</given-names></name><name name-style="western" xml:lang="en"><surname>Semyonova</surname><given-names>M. N.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Семёнова Мария Николаевна – к. ф.-м. н., доц. каф. ФиПМ.</p><p>Мирный</p><p>Researcher ID AAD-2973-2020, Scopus ID 57204979109</p></bio><bio xml:lang="en"><p>Maria N. Semyonova – Cand. Sci. (Phys. and Math.), Associate Professor, Mirny Polytechnic Institute (branch) of the M.K. Ammosov North-Eastern Federal University.</p><p>Mirny</p><p>Researcher ID AAD-2973-2020, Scopus ID 57204979109</p></bio><email xlink:type="simple">mariya_semyonova86@mail.ru</email><xref ref-type="aff" rid="aff-3"/></contrib><contrib contrib-type="author" corresp="yes"><contrib-id contrib-id-type="orcid">https://orcid.org/0000-0002-5975-4849</contrib-id><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Корзникова</surname><given-names>Е. A.</given-names></name><name name-style="western" xml:lang="en"><surname>Korznikova</surname><given-names>E. A.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Корзникова Елена Александровна – д. ф.-м. н., доцент, зав. молодежной лабораторией «Металлы и сплавы при экстремальных воздействиях», ФГБОУ ВО «УУНиТ»; проф. каф. ЭиАПП, Политехнический институт (филиал) ФГАОУ ВО «СВФУ им. М.К. Аммосова» г. Мирном; в. н. с. ФГБНУ «ИПСМ РАН».</p><p>Мирный; Уфа</p><p>Researcher ID H-7922-2016, Scopus ID 9939896100</p></bio><bio xml:lang="en"><p>Elena A. Korznikova – Dr. Sci. (Phys. and Math.), Associate Professor, Head of Youth Research Laboratory “Metals and Alloys under Extreme Effects”, Ufa University of Science and Technology; Professor of Mirny Polytechnic Institute (branch) of the M.K. Ammosov North-Eastern Federal University; Leading Researcher, Institute for Metals Superplasticity Problems of the Russian Academy of Sciences.</p><p>Mirny; Ufa</p><p>Researcher ID H-7922-2016, Scopus ID 9939896100</p></bio><email xlink:type="simple">elena.a.korznikova@gmail.com</email><xref ref-type="aff" rid="aff-4"/></contrib></contrib-group><aff-alternatives id="aff-1"><aff xml:lang="ru"><institution>Уфимский университет науки и технологий</institution><country>Россия</country></aff><aff xml:lang="en"><institution>Ufa University of Science and Technology</institution><country>Russian Federation</country></aff></aff-alternatives><aff-alternatives id="aff-2"><aff xml:lang="ru"><institution>Уфимский университет науки и технологий; Институт физики молекул и кристаллов Уфимского федерального исследовательского центра Российской академии наук</institution><country>Россия</country></aff><aff xml:lang="en"><institution>Ufa University of Science and Technology; Institute of Molecule and Crystal Physics, Ufa Federal Research Center of the Russian Academy of Sciences</institution><country>Russian Federation</country></aff></aff-alternatives><aff-alternatives id="aff-3"><aff xml:lang="ru"><institution>Политехнический институт (филиал) Северо-Восточного федерального университета им. М.К. Аммосова</institution><country>Россия</country></aff><aff xml:lang="en"><institution>Mirny Polytechnic Institute (branch) of the M.K. Ammosov North-Eastern Federal University</institution><country>Russian Federation</country></aff></aff-alternatives><aff-alternatives id="aff-4"><aff xml:lang="ru"><institution>Уфимский университет науки и технологий; Политехнический институт (филиал) Северо-Восточного федерального университета им. М.К. Аммосова; Институт проблем сверхпластичности металлов Российской академии наук</institution><country>Россия</country></aff><aff xml:lang="en"><institution>Ufa University of Science and Technology; Mirny Polytechnic Institute (branch) of the M.K. Ammosov North-Eastern Federal University; Institute for Metals Superplasticity Problems of the Russian Academy of Sciences</institution><country>Russian Federation</country></aff></aff-alternatives><pub-date pub-type="collection"><year>2025</year></pub-date><pub-date pub-type="epub"><day>27</day><month>09</month><year>2025</year></pub-date><volume>22</volume><issue>3</issue><fpage>23</fpage><lpage>36</lpage><permissions><copyright-statement>Copyright &amp;#x00A9; Давлетбаков А.А., Бабичева Р.И., Семёнова М.Н., Корзникова Е.A., 2025</copyright-statement><copyright-year>2025</copyright-year><copyright-holder xml:lang="ru">Давлетбаков А.А., Бабичева Р.И., Семёнова М.Н., Корзникова Е.A.</copyright-holder><copyright-holder xml:lang="en">Davletbakov A.A., Babicheva R.I., Semyonova M.N., Korznikova E.A.</copyright-holder><license xml:lang="ru" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>Данная работа распространяется под лицензией Creative Commons Attribution 4.0.</license-p></license><license xml:lang="en" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://vestvfu.elpub.ru/jour/article/view/630">https://vestvfu.elpub.ru/jour/article/view/630</self-uri><abstract><p>В работе проведено комплексное моделирование влияния ближнего порядка на механические свойства объемно-центрированных кубических высокоэнтропийных сплавов ZrTiNbV и ZrTiNbHf при сдвиговой деформации с использованием гибридного подхода молекулярной динамики и Монте-Карло. Высокоэнтропийные сплавы представляют собой новый класс материалов, получаемых путем смешивания четырех и более элементов в примерно равных долях, что обеспечивает уникальное сочетание свойств и расширяет возможности традиционного материаловедения. В последние годы особое внимание уделяется механическим свойствам и деформационным механизмам высокоэнтропийных сплавов именно с ОЦК решеткой, где ключевую роль играют винтовые дислокации, взаимодействие с атомами различных элементов и формирование ближнего порядка, способствующего упрочнению материала. Построены бикристаллические модели с различной степенью атомного упорядочения, полученной в результате МД/МК-релаксации, что позволило реализовать как хаотическое, так и кластеризованное распределение элементов. Проведен сравнительный анализ структурных изменений, эволюции дефектов и механических характеристик (в частности, предела текучести) при сдвиге. Установлено, что в сплаве ZrTiNbV формирование кластеров Nb инициирует локальные фазовые превращения ОЦК → ГПУ и снижает предел текучести, тогда как для ZrTiNbHf образование сегрегаций и нанокластеров эффективно препятствует миграции границ зерен и фазовым превращениям, что приводит к значительному повышению прочности. Полученные результаты согласуются с современными представлениями о роли ближнего порядка в упрочнении высокоэнтропийных материалов и демонстрируют, что целенаправленное управление химическим упорядочением и структурой границ зерен может быть эффективным инструментом для оптимизации механических свойств высокоэнтропийных сплавов. Работа расширяет фундаментальные знания о механизмах пластичности и разрушения в многокомпонентных сплавах, а также открывает новые перспективы для их применения в условиях высоких механических нагрузок и агрессивных сред.</p></abstract><trans-abstract xml:lang="en"><p>In this work, a comprehensive modeling of the influence of short-range order on the mechanical properties of body-centered cubic high-entropy ZrTiNbV and ZrTiNbHf alloys under shear deformation using a hybrid molecular dynamics (MD) and Monte Carlo (MC) approach has been carried out. High-entropy alloys (HEA) are a new class of materials produced by mixing four or more elements in approximately equal proportions, providing a unique combination of properties and expanding the capabilities of traditional materials science. In recent years, special attention has been paid to the mechanical properties and deformation mechanisms of high-entropy alloys with a bcc lattice, where screw dislocations, interaction with atoms of various elements and the formation of short-range order, which contributes to the strengthening of the material, play a key role. Bicrystalline models with different degrees of atomic ordering resulting from MD/MC relaxation have been constructed, allowing for both chaotic and clustered elemental distributions. A comparative analysis of structural changes, defect evolution and mechanical properties (in particular, yield strength) under shear has been carried out. It was found that in ZrTiNbV alloy the formation of Nb clusters initiates local phase transformations BCC → HCP and reduces yield strength, whereas for ZrTiNbHf the formation of segregations and nanoclusters effectively prevents grain boundary migration and phase transformations, which leads to a significant increase in strength. The results are consistent with the current understanding of the role of near-order in the hardening of high-entropy materials and demonstrate that targeted control of chemical ordering and grain boundary structure can be an effective tool for optimizing the mechanical properties of high-entropy alloys. The work extends fundamental knowledge of plasticity and fracture mechanisms in multicomponent alloys and opens new perspectives for their application under high mechanical loads and aggressive environments.</p></trans-abstract><kwd-group xml:lang="ru"><kwd>высокоэнтропийные сплавы</kwd><kwd>ближний порядок</kwd><kwd>объемно-центрированные кубические решетки</kwd><kwd>гексагональные плотноупакованные решетки</kwd><kwd>ZrTiNbV</kwd><kwd>ZrTiNbHf</kwd><kwd>молекулярно-динамическое моделирование</kwd><kwd>метод Монте-Карло</kwd><kwd>сдвиговая деформация</kwd><kwd>механические свойства</kwd><kwd>LAMMPS</kwd></kwd-group><kwd-group xml:lang="en"><kwd>high-entropy alloys</kwd><kwd>near-order</kwd><kwd>BCC lattice</kwd><kwd>HCP lattices ZrTiNbV</kwd><kwd>ZrTiNbHf</kwd><kwd>molecular dynamic modeling</kwd><kwd>Monte Carlo method</kwd><kwd>shear deformation</kwd><kwd>mechanical properties</kwd><kwd>LAMMPS</kwd></kwd-group><funding-group><funding-statement xml:lang="ru">Семёнова М.Н. благодарит за финансовую поддержку исследования (проведение исследования, создание черновика рукописи) Российский научный фонд, грант № 24-22-00092.</funding-statement><funding-statement xml:lang="en">Maria N. Semyonova thanks the Russian Science Foundation, grant No. 24-22-00092, for financial support of the research (conducting the research, creating a draft manuscript).</funding-statement></funding-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">Kamal MV, Ragunath S, Hema Sagar Reddy M, et al. Recent Advancements in Lightweight High Entropy Alloys - A Comprehensive Review. International Journal of Lightweight Materials and Manufacture. 2024;7:699-720. DOI: 10.1016/j.ijlmm.2024.06.001 (in English).</mixed-citation><mixed-citation xml:lang="en">Kamal MV, Ragunath S, Hema Sagar Reddy M, et al. Recent Advancements in Lightweight High Entropy Alloys - A Comprehensive Review. International Journal of Lightweight Materials and Manufacture. 2024;7:699-720. 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