Abstract
The problem of dephosphorization of iron-carbon alloys is relevant for the metallurgical industry, since a high concentration of phosphorus contributes to the appearance of a number of extremely undesirable phenomena. A lot of experimental work has been devoted to solving this problem, but it has still not been completely possible to cope with it. Any field experiments aimed at studying the process of phosphorus removal, require considerable material and time costs, but at the same time do not guarantee getting the desired result. Therefore, to search for new approaches to solving this problem, it is much more rational to use numerical simulation methods involving the computational capabilities of modern computers. At present, computer experiments are the same recognized research method as theoretical research and real experiment. To study the behavior of phosphorus atoms in iron using a numerical experiment, it is necessary to build a computational model and test it by calculating various characteristics whose values are known in advance. In this paper, the method of molecular dynamics was chosen as the method of computer simulation. Using this method, one can conduct experiments with given atomic velocities and describe dynamics of the studied processes. To describe the interparticle interaction, we used the potential calculated in the framework of the immersed atom method. The study was conducted on a computational cell simulating α-iron crystal with phosphorus substitution atoms. The constructed model demonstrated satisfactory results when calculating the known characteristics of the simulated system. Dependences of changes in such characteristics as temperature coefficient of linear expansion, melting point, latent heat of melting and heat capacity on the concentration of phosphorus atoms, as well as in some cases on magnitude of the applied external pressure were established. Calculations showed that, for example, the phosphorus concentration of 0.5 % leads to an increase in the average thermal coefficient of linear expansion by 9 %, a decrease in temperature and latent heat of fusion by 5 % and a heat capacity by 7 %.
Highlights
To study the behavior of phosphorus atoms in iron using a numerical experiment, it is necessary to build a computational model and test it by calculating various characteristics whose values are known in advance
The method of molecular dynamics was chosen as the method of computer simulation
To describe the interparticle interaction, we used the potential calculated in the framework of the immersed atom method
Summary
Были установлены зависимости изменения таких характеристик, как температурный коэффициент линейного расширения, температура плавления, скрытая теплота плавления и теплоемкость от концентрации атомов замещения фосфора, а также в отдельных случаях от величины приложенного внешнего давления. Цель проводимого исследования можно сформулировать как определение влияния концентрации фосфора на термодинамические свойства системы Fe – P, в том числе при постоянном внешнем давлении, с помощью метода молекулярной динамики. Для моделирования атомов замещения в расчетной ячейке случайным образом выбиралось определенное количество частиц, соответствующее задаваемой концентрации, и при расчетах им присваивались свойства второстепенного компонента.
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
