Deformation-Diffusion Coupled Analysis of Long-Term Hydrogen Diffusion in Nanofilms

Abstract

Abstract. The absorption and desorption of hydrogen in nanomaterials can

Atomistic modeling and analysis of hydride phase transformation in palladium nanoparticles

“…In this work, we apply a novel computational method, referred to as Diffusive Molecular Dynamics (DMD), to investigate the detailed dynamics of hydride phase transformation in Pd nanoparticles, focusing on the two-way interaction between the motion of the phase boundary and the formation and evolution of misfit dislocations. DMD is a new paradigm for simulating long-term diffusive mass and heat transport while maintaining full atomic resolution [19,20,21,22,18,23,24,25,26,27,28]. The basic idea is to couple a calibrated empirical kinetic model for the evolution of lattice site occupancy with a non-equilibrium statistical thermodynamics model that supplies the requisite driving forces for kinetics.…”

Isotopic approach to linking landscape and catchment storage across multiple spatial scales

“…It has been validated against the analytical solution of a three-dimensional random walk problem [34]. Other applications include H diffusion in metallic nanoparticles [2, 35,34] and nanofilms [32,37,36], surface segregation in binary alloys [45], and spin diffusion in one-dimensional alloys [46]. A few details are highlighted regarding the implementation of the DMD method in this work.…”

“…Specifically, DMD combines a discrete kinetic model governing the evolution of local solute concentrations at sites over diffusive timescales with a nonequilibrium statistical thermodynamics model that relaxes the crystal structure and provides the necessary driving forces for kinetics. DMD has already demonstrated its applicability in various areas, such as H diffusion in Pd nanoparticles [35,2] and nanofilms [36,37], nanoindentation and sintering of copper [33], nanovoid growth in copper [38,39] and aluminum [40], solute-defects interaction in aluminum-magnesium [41,42], heat conduction in silicon nanowires [32], lithiation of silicon nanopillars [1], among others.…”