Long-term atomistic simulation of hydrogen absorption in palladium nanocubes using a diffusive molecular dynamics method

Sun, Xingsheng; Ariza, Manuel R. Gómez; Ortiz, Michael; Wang, Kevin G.

doi:10.1016/j.ijhydene.2018.01.169

Cited by 12 publications

(17 citation statements)

References 44 publications

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“…In systems that undergo phase transformations, the mass transport often occurs by the motion of a sharp phase boundary. Our simulation predicted such phase boundary, and revealed that the thickness of the phase boundary is of the order of ∼ 1.0 nm, see Figure 14, in good agreement with previous studies [48,49,50,51] of Pd nanoparticles. Figure 14(a) shows the motion of the phase boundary at different times in the simulation.…”

Section: H Diffusion In Pd Nanowiresupporting

confidence: 91%

“…Thus, H atoms prefer octahedral sites to be located rather than tetrahedral sites. We only considered the octahedral sites in this simulation, in line with previous studies [48,49,50,51]. During the simulation, the host sites were set to be fully occupied by Pd atoms, the atomic molar fraction was always one, while the interstitial sites were allowed to be fully or partially occupied by H atoms.…”

Section: H Diffusion In Pd Nanowirementioning

confidence: 99%

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MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems

Mendez

Ponga

2021

Computer Physics Communications

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We present a package to simulate long-term diffusive mass transport in systems with atomic scale resolution.The implemented framework is based on a non-equilibrium statistical thermo-chemo-mechanical formulation of atomic systems where effective transport rates are computed by using kinematic diffusion laws. Our implementation is built as an add-on to the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. It is compatible with other LAMMPS' functionalities, and shows a good parallel scalability and efficiency. In applications involving mass transport, our framework is able to simulate problems of technological interest for exceedingly large time scales using an atomistic description, which are not reachable with the state-of-the-art molecular dynamics techniques. To validate the implementation, we investigated vacancy diffusion, vacancy assisted dislocation climb in metals at high-temperatures, segregation of solutes in free surfaces, diffusion of solutes to grain boundaries, and Hydrogen diffusion in Palladium nanowires.These examples were validated against known theories, methodologies or experimental results when possible, showing good agreement in all cases.

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Section: H Diffusion In Pd Nanowiresupporting

confidence: 91%

Section: H Diffusion In Pd Nanowirementioning

confidence: 99%

MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems

Mendez

Ponga

2021

Computer Physics Communications

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“…Sun et al . theoretically investigated the evolution of internal strain in Pd nanocubes by long‐term MD simulations . Their results indicate that an inversion of the internal strain occurs during the α‐β phase transition on the surface of Pd nanocubes, which means that the existence of some restrictions on the surface of NPs can affect the phase transition behavior.…”

Section: Size and Shape Effects On The Hydrogen Sorption Properties Omentioning

confidence: 99%

Hydrogen in Palladium and Storage Properties of Related Nanomaterials: Size, Shape, Alloying, and Metal‐Organic Framework Coating Effects

et al. 2019

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One of the key issues for an upcoming hydrogen energy-based society is to develop highly efficient hydrogen-storage materials. Among the many hydrogen-storage materials reported, transition-metal hydrides can reversibly absorb and desorb hydrogen, and have thus attracted much interest from fundamental science to applications. In particular, the PdÀ H system is a simple and classical metal-hydrogen system, providing a platform suitable for a thorough understanding of ways of controlling the hydrogen-storage properties of materials. By contrast, metal nanoparticles have been recently studied for hydrogen storage because of their unique properties and the degrees of freedom which cannot be observed in bulk, i. e., the size, shape, alloying, and surface coating. In this review, we overview the effects of such degrees of freedom on the hydrogen-storage properties of Pd-related nanomaterials, based on the fundamental science of bulk PdÀ H. We shall show that sufficiently understanding the nature of the interaction between hydrogen and host materials enables us to control the hydrogen-storage properties though the electronic-structure control of materials.[a] Dr.

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“…DMD has been applied to nanoindentation and sintering [19,23], dislocation extension [24], nanovoid growth [20,22,27], heat conduction in nanowires [31] and solute-defect interactions [21,32]. Recently, DMD has been employed to study the effect of particle size on the hydrogenation process of cubic Pd nanoparticles [33]. A one-dimensional version has also been applied to simulate H diffusion in Pd nanofilms, in which the Pd subsystem was assumed to be rigid [18].…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Atomistic modeling and analysis of hydride phase transformation in palladium nanoparticles

Sun

Ariza

Ortiz

et al. 2019

Journal of the Mechanics and Physics of Solids

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Long-term atomistic simulation of hydrogen absorption in palladium nanocubes using a diffusive molecular dynamics method

Cited by 12 publications

References 44 publications

MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems

MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems

Hydrogen in Palladium and Storage Properties of Related Nanomaterials: Size, Shape, Alloying, and Metal‐Organic Framework Coating Effects

Atomistic modeling and analysis of hydride phase transformation in palladium nanoparticles

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