Quantum mechanically guided design of amorphous Si–Al–M (M = 3d metals) anodes for Li ion batteries

Chang, Keke; Mušić, Denis; Strafela, M.; Ulrich, S.; Schneider, Jochen M.

doi:10.1016/j.ssi.2017.02.011

Cited by 5 publications

(2 citation statements)

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“…All initial configurations were held at a temperature of 5000 K by the scaling for 400 fs and were then quenched to 0 K with an infinite cooling rate. [54][55][56] All configurations were relaxed at 0 K and the equilibrium volume was calculated for each configuration. To obtain the Ag diffusivities, a boundary model of 72 atoms with two structures attaching to each other, ie, the amorphous Si 3 N 4 and the crystal TiN, was modeled.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…The composition of the Si 3 N 4 model (space group

F d \bar{3} m

) was selected containing 91 atoms (39 Si, 52 N atoms). All initial configurations were held at a temperature of 5000 K by the scaling for 400 fs and were then quenched to 0 K with an infinite cooling rate . All configurations were relaxed at 0 K and the equilibrium volume was calculated for each configuration.…”

Section: Methodsmentioning

confidence: 99%

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Self‐healing of TiSiN/Ag coatings induced by Ag

et al. 2019

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Ceramic coatings often suffer from the formation and expansion of microcracks, which leads to a failure of the protective function. In this work, we observed self‐healing of the microcracks in the TiSiN/Ag multilayer coating upon heating. This behavior can be attributed to diffusion of the Ag atoms to the cracks in the multilayer coating, while similar cracks in the TiSiN monolayer coating remain unchanged after the same treatment. Furthermore, the TiSiN/Ag coating with healed cracks possesses similar electrochemical corrosion and biofouling properties to the as‐deposited one, suggesting that TiSiN/Ag is a promising system in marine engineering applications. The mechanism of self‐healing was explained by kinetic simulations based on ab initio molecular dynamics and the diffusion activation energies of Ag in irregular ceramic structures have been calculated. The here adopted theoretical method also provides a new pathway for exploring new coating systems with a potential self‐healing function.

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Section: Simulation Methodsmentioning

confidence: 99%

“…The composition of the Si 3 N 4 model (space group