Publication:
Simulation features of atom jumps at constant temperature and under different pressure by the Molecular Dynamics

Дата
2022
Авторы
Boboqambarova, M. A.
Nazarov, A. V.
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Организационные подразделения
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Организационная единица
Институт ядерной физики и технологий
Цель ИЯФиТ и стратегия развития - создание и развитие научно-образовательного центра мирового уровня в области ядерной физики и технологий, радиационного материаловедения, физики элементарных частиц, астрофизики и космофизики.
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Аннотация
In our work we discuss features of atomic jump simulation. Then we present a new approach (approach of natural thermostat) that fully takes into account the fluctuating character of atomic jumps at the constant temperature Molecular Dynamics (MD) simulation. In addition the combination of MD and modified method of MS allowed within this model to take into account thermal expansion of the lattice and long-range elastic displacement of the atoms in the vicinity of defects. With the developed model, we study features of atom diffusion in iron by vacancy mechanism at different temperatures using a many-body potential. Migration energy and pre-exponential factor are obtained and a comparison of the calculated diffusion parameters with the results of the work of other authors who used various modelling methods is carried out. We then developed our approach to take into account the effect of pressure on diffusion jumps of atoms. This made it possible to calculate the temperature dependence of the migration volume. Graphical abstract: [Figure not available: see fulltext.]. © 2022, The Author(s), under exclusive licence to The Materials Research Society.
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Boboqambarova, M. A. Simulation features of atom jumps at constant temperature and under different pressure by the Molecular Dynamics / Boboqambarova, M.A., Nazarov, A.V. // MRS Advances. - 2022. - 10.1557/s43580-022-00307-1
URI
https://www.doi.org/10.1557/s43580-022-00307-1
 https://www.scopus.com/record/display.uri?eid=2-s2.0-85134586160&origin=resultslist
 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000828427600001
 https://openrepository.mephi.ru/handle/123456789/27411
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