The 9th International Conference on Multiscale Materials Modeling

Presentation information

Symposium

G. Modeling Mechanical Behavior of Materials under Harsh Environments

[SY-G6] Symposium G-6

Thu. Nov 1, 2018 11:15 AM - 12:15 PM Room4

Chairs: Akiyuki Takahashi(Tokyo University of Science, Japan), Keonwook Kang(Yonsei University, Korea)

[SY-G6] Dissolution kinetics of ejecta in hydrogen at megabar pressure

Arslan B. Mazitov1,2, Artem R. Oganov3,1,4, Alexey V. Yanilkin1,2 (1.Dukhov Research Institute of Automatics (VNIIA), Moscow, Russian Federation, Russia, 2.Moscow Institute of Physics and Technology, Dolgoprudny, Russian Federation, Russia, 3.Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow, Russian Federation, Russia, 4.International Center for Materials Discovery, Northwestern Polytechnical University, Xi’an, China)

A process of metal particles, ejecta, transport in gases is the subject of recent researches in the field of nuclear energetics. Practical necessity of the study arises from the processes of inertial thermonuclear fusion, which are often accompanied by separation of ejecta particles from the interior surface of the fuel container. At the pressure of approximately 1 megabar, saturation of the ejecta with hydrogen adversely affect a fraction of pure fuel in the system. In this work, we studied a solution process of titanium ejecta in warm dense hydrogen at megabar pressure. Thermodynamic and kinetic properties of the process were investigated using classical and quantum molecular dynamics. We estimated such features as a solution time of ejecta, a degree of saturation of titanium atoms with hydrogen as well as a heat effect of the solution. It was found that particles with a radius of 1-10 mkm dissolve in hydrogen within a time of 10-1-10-2 mks, while a mixing process can be described by diffusion law at discussed the conditions. Presented approach demonstrates the final state of the titanium-hydrogen system as a homogenized fluid with completely dissolved titanium particles. This result can be generalized to all external conditions under which titanium and hydrogen are an atomic fluids.