My recent work has focused on understanding the nature of phase transition during synthesis and processing of materials by numerical modelling. Our target ranges from base materials such as iron and steel to advanced materials such as carbon nanotubes and metal nanoparticles. We are mainly using a classical molecular dynamics (MD) simulation. In addition, ab-initio molecular dynamics simulation, phase-field method, moving particle simulation, and finite element method have been employed to meet the request of multi-scale modelling. Current topics are as follows:
(1) Metal-catalyzed growth of carbon nanotubes and graphene.
(2) Thermodynamic properties of metal nanoparticles
(3) Thermodynamic and kinetic properties of solid-liquid interface and solid-solid heterointerface of iron
(4) Phase-field modelling of electrochemical process
(5) Accelerating molecular dynamics simulation on graphic processing unit (GPU).

Y. Shibuta, S. Sakane, E. Miyoshi, S. Okita, T. Takaki, M. Ohno: “Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal”, Nature Communications, 8 (2017) 10.
Y. Shibuta, S. Sakane, T. Takaki, M. Ohno: “Submicrometer-scale molecular dynamics simulation of nucleation and solidification from undercooled melt: linkage between empirical interpretation and atomistic nature” Acta Materialia, 105 (2016) 328-337.
Y. Shibuta and J.A. Elliott: “Interaction between two graphene sheets with a turbostratic orientational relationship”, Chem. Phys. Lett., 512 (2011) 146-150.