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

Простая страница элемента
dc.contributor.authorBoboqambarova, M. A.
dc.contributor.authorNazarov, A. V.
dc.contributor.authorНазаров, Андрей Васильевич
dc.date.accessioned2024-12-25T08:19:00Z
dc.date.available2024-12-25T08:19:00Z
dc.date.issued2022
dc.description.abstractIn 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.
dc.identifier.citationBoboqambarova, 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
dc.identifier.doi10.1557/s43580-022-00307-1
dc.identifier.urihttps://www.doi.org/10.1557/s43580-022-00307-1
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85134586160&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000828427600001
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/27411
dc.relation.ispartofMRS Advances
dc.titleSimulation features of atom jumps at constant temperature and under different pressure by the Molecular Dynamics
dc.typeArticle
dspace.entity.typePublication
relation.isAuthorOfPublicationcd277198-0d56-4908-8fb0-0bb5f3353025
relation.isAuthorOfPublication.latestForDiscoverycd277198-0d56-4908-8fb0-0bb5f3353025
relation.isOrgUnitOfPublicationba0b4738-e6bd-4285-bda5-16ab2240dbd1
relation.isOrgUnitOfPublication.latestForDiscoveryba0b4738-e6bd-4285-bda5-16ab2240dbd1
Файлы
Коллекции
Публикации