Molecular Dynamics Study of Hydrogen in α-Zirconium

Figure 3

Unstable zirconium (brown) atoms in the presence of hydrogen (blue) obtained using NPT at 1100 K using timestep of 0.00001 ps. (b) Stable structure observed using NVE at temperature of 1100 K using timestep of 0.0005 ps for (a) MEAM and (b) EAM.

(a)

(b)