2022
DOI: 10.1021/acsami.2c08706
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Atomic and Electronic Structure of the Al2O3/Al Interface during Oxide Propagation Probed by Ab Initio Grand Canonical Monte Carlo

Abstract: Identifying the structure of the Al2O3/Al interface is important for advancing its performance in a wide range of applications, including microelectronics, corrosion barriers, and superconducting qubits. However, beyond the study of a few select terminations of the interface using computational methods, and top–down, laterally averaged spectroscopic and microscopic analyses, the explicit structure of the interface and the initial stages of propagation of the interface into the metal are largely unresolved. In … Show more

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Cited by 8 publications
(2 citation statements)
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“…The GCMC method is a physically motivated approach to explore the space of surface configurations (24)(25)(26). It enables the reconstruction process to move towards configurations that typically have lower surface energy.…”
Section: Gcmc Simulationmentioning
confidence: 99%
“…The GCMC method is a physically motivated approach to explore the space of surface configurations (24)(25)(26). It enables the reconstruction process to move towards configurations that typically have lower surface energy.…”
Section: Gcmc Simulationmentioning
confidence: 99%
“…31 The methods above guide the search for structures that minimize the zero-Kelvin surface energy as a function of composition, which are used as inputs for ab initio thermodynamics in the grand canonical ensemble. Recent studies have increasingly employed (Markov chain) Monte Carlo (MC) simulations in various ensembles, such as canonical, 32 grand canonical, [33][34][35][36] and semi-grand canonical, 37 to facilitate the discovery of operando surface phases. These simulations leverage the Metropolis-Hastings algorithm, allowing efficient sampling from specific probability distributions within defined thermodynamic constraints.…”
Section: Introductionmentioning
confidence: 99%