Mechanism of the fcc-to-hcp phase transformation in solid Ar

BX Li and GR Qian and AR Oganov and SE Boulfelfel and R Faller, JOURNAL OF CHEMICAL PHYSICS, 146, 214502 (2017).

DOI: 10.1063/1.4983167

We present an atomistic description of the fcc-to-hcp transformation mechanism in solid argon ( Ar) obtained from transition path sampling molecular dynamics simulation. The phase transition pathways collected during the sampling for an 8000-particle system reveal three transition types according to the lattice deformation and relaxation details. In all three transition types, we see a critical accumulation of defects and uniform growth of a less ordered transition state, followed by a homogeneous growth of an ordered phase. Stacking disorder is discussed to describe the transition process and the cooperative motions of atoms in 111 planes. We investigate nucleation with a larger system: in a system of 18 000 particles, the collective movements of atoms required for this transition are facilitated by the formation and growth of stacking faults. However, the enthalpy barrier is still far beyond the thermal fluctuation. The high barrier explains previous experimental observations of the inaccessibility of the bulk transition at low pressure and its sluggishness even at extremely high pressure. The transition mechanism in bulk Ar is different from Ar nanoclusters as the orthorhombic intermediate structure proposed for the latter is not observed in any of our simulations. Published by AIP Publishing.

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