Direct Z-scheme heterostructures have attracted much attention as promising solar-driven
water splitting photocatalysts. Here, the GaN/BS van der Waals heterostructures with Z …

Tension–compression asymmetry is a notable feature of plasticity in body-centred cubic
(bcc) single crystals. Recent experiments reveal striking differences in the plasticity of bcc …

Molecular dynamics simulations were performed to study the tensile behaviors of single
crystal titanium nanowire along [0 0 0 1] direction under different strain rates using the Finnis …

The role of 5-fold twin boundary on the structural and mechanical properties of fcc Fe
nanowire under tension is explored by classical molecular dynamics. Twin-stabilized fcc …

One of the unique features of nanomaterials is that they have large surface-to-volume atom
ratios compared to bulk materials. The intrinsic compressive stress along the nanowire axis …

Using molecular-dynamics simulation and the Meyer-Entel interaction potential, we
investigate the energetics and dynamics of the phase transformation in an Fe bicrystal …

Numerous molecular dynamics (MD) simulations have been performed to investigate the
effect of the nanopores on the martensitic transformation (MT) of pure iron (Fe) during the …

Carbon diffusion is a critical process to the manufacture of many industry products, such as
iron carbides, stainless steels, and carbon materials. Here we investigate carbon diffusion …

Using molecular dynamics simulation, we study the austenitic and the martensitic solid–solid
phase transformation in the Fe–C system. Random alloys with C contents up to 1 at% are …

Using classical molecular dynamics simulation and the Meyer–Entel interaction potential,
we study phase transitions in a biphasic body-centered cubic (bcc)/face-centered cubic Fe …