TY - GEN
T1 - Deformation-diffusion coupled analysis of long-term hydrogen diffusion in nanofilms
AU - Sun, X.
AU - Ariza, M. P.
AU - Wang, K. G.
PY - 2016
Y1 - 2016
N2 - The absorption and desorption of hydrogen in nanomaterials can be characterized by an atomic, deformation-diffusion coupled process with a time scale of the order of seconds to hours. This time scale is beyond the time windows of conventional atomistic computational models such as molecular dynamics (MD) and transition state theory based accelerated MD. In this paper, we present a novel, deformation-diffusion coupled computational model basing on non-equilibrium statistical mechanics, which allows long-term simulation of hydrogen absorption and desorption at atomic scale. Specifically, we propose a carefully designed trial Hamiltonian in order to construct our meanfield based approximation, then apply it to investigate the palladium-hydrogen (Pd-H) system. Specifically, here we combine the meanfield model with a discrete kinetic law for hydrogen diffusion in palladium nanofilms. This combination in practice defines the evolution of hydrogen atomic fractions and lattice constants, which facilitates the characterization of the deformation-diffusion process of hydrogen over both space and time. Using the embedded atom model (EAM) potential, we investigate the deformation-diffusion problem of hydrogen desorption and absorption in palladium nanofilms and compare our results with experiments both in equilibrium and non-equilibrium cases.
AB - The absorption and desorption of hydrogen in nanomaterials can be characterized by an atomic, deformation-diffusion coupled process with a time scale of the order of seconds to hours. This time scale is beyond the time windows of conventional atomistic computational models such as molecular dynamics (MD) and transition state theory based accelerated MD. In this paper, we present a novel, deformation-diffusion coupled computational model basing on non-equilibrium statistical mechanics, which allows long-term simulation of hydrogen absorption and desorption at atomic scale. Specifically, we propose a carefully designed trial Hamiltonian in order to construct our meanfield based approximation, then apply it to investigate the palladium-hydrogen (Pd-H) system. Specifically, here we combine the meanfield model with a discrete kinetic law for hydrogen diffusion in palladium nanofilms. This combination in practice defines the evolution of hydrogen atomic fractions and lattice constants, which facilitates the characterization of the deformation-diffusion process of hydrogen over both space and time. Using the embedded atom model (EAM) potential, we investigate the deformation-diffusion problem of hydrogen desorption and absorption in palladium nanofilms and compare our results with experiments both in equilibrium and non-equilibrium cases.
KW - Deformation-diffusion coupling
KW - Discrete kinetic law
KW - Hydrogen diffusion
KW - Long-term processes
KW - Meanfield theory
KW - Non-equilibrium statistical mechanics
UR - http://www.scopus.com/inward/record.url?scp=84995450763&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84995450763&partnerID=8YFLogxK
U2 - 10.7712/100016.1804.8723
DO - 10.7712/100016.1804.8723
M3 - Conference contribution
AN - SCOPUS:84995450763
T3 - ECCOMAS Congress 2016 - Proceedings of the 7th European Congress on Computational Methods in Applied Sciences and Engineering
SP - 197
EP - 208
BT - ECCOMAS Congress 2016 - Proceedings of the 7th European Congress on Computational Methods in Applied Sciences and Engineering
A2 - Stefanou, G.
A2 - Papadopoulos, V.
A2 - Plevris, V.
A2 - Papadrakakis, M.
Y2 - 5 June 2016 through 10 June 2016
ER -