Electrostatic potentials for metal-oxide surfaces and interfaces

Streitz, Frederick H.; Mintmire, J. W.

doi:10.1103/physrevb.50.11996

Cited by 373 publications

(344 citation statements)

References 42 publications

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“…We used the variable charge molecular dynamics method (VCMD) originally proposed by Streitz and Mintmire for Al-O systems [10]. In this formalism, the interatomic potential is a sum of the electrostatic and Finnis-Sinclair embedded-atom potentials and allows the atomic charges to vary dynamically in response to changes in the local environment of the atoms.…”

Section: Methodsmentioning

confidence: 99%

“…The development of numerical studies of metal/oxides interfaces as well as oxide growth on the top of metals have required the development of the new class of interaction potential such as for example the variable charge method proposed by Streitz and Mintmire which is often referred as the (Es+) potential [10]. This last combines an embedded atom method (EAM) potential and an electrostatic term to model the metal-metal, oxygen-oxygen and metaloxygen interactions.…”

Section: Introductionmentioning

confidence: 99%

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Oxidation of nanocrystalline aluminum by variable charge molecular dynamics

Perron

Garruchet

Politano

et al. 2010

Journal of Physics and Chemistry of Solids

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We investigate the oxidation of nanocrystalline aluminum surfaces using molecular dynamics (MD) simulations with the variable charge model that allows charge dynamically transfer among atoms. The interaction potential between atoms is described by the electrostatic plus (Es+) potential model, which is composed of an embedded atom method potential and an electrostatic term. The simulations were performed from 300 to 750K on polycrystalline samples with a mean grain size of 5 nanometers. We mainly focused on the effect of the temperature parameter on the oxidation kinetic. The results show that, beyond a first linear regime, the kinetics follow a direct logarithmic law (governed by diffusion process) and tend to a limiting value corresponding to a thickness of ~3nm. We also characterized at 600K the effects of an external applied strain on the microstructure and the chemical composition of the oxide films formed at the surface. In particular, we obtained a partially crystalline oxide films for all temperature and we noticed a strong correlation between the degree of crystallinity of the oxide film and the oxidation temperature.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Oxidation of nanocrystalline aluminum by variable charge molecular dynamics

Perron

Garruchet

Politano

et al. 2010

Journal of Physics and Chemistry of Solids

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“…Among others 23,24 we selected the Streitz-Mintmire potential for Al and Al 2 O 3 , where the total energy is given by the sum of the electrostatic energy and a standard embedded atom method potential (EAM) 25,26 . The potential allows a dynamical selfconsistent calculation of the atomic partial charges to take into account the charge transfer between the oxide and the metal at the interface.…”

Section: Computational Setupmentioning

confidence: 99%

Thermal boundary resistance from transient nanocalorimetry: A multiscale modeling approach

et al. 2017

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The Thermal Boundary Resistance at the interface between a nanosized Al film and an Al2O3 substrate is investigated at an atomistic level. A room temperature value of 1.4 m 2 K/GW is found. The thermal dynamics occurring in time-resolved thermo-reflectance experiments is then modelled via macro-physics equations upon insertion of the materials parameters obtained from atomistic simulations. Electrons and phonons non-equilibrium and spatio-temporal temperatures inhomogeneities are found to persist up to the nanosecond time scale. These results question the validity of the commonly adopted lumped thermal capacitance model in interpreting transient nanocalorimetry experiments. The strategy adopted in the literature to extract the Thermal Boundary Resistance from transient reflectivity traces is revised at the light of the present findings. The results are of relevance beyond the specific system, the physical picture being general and readily extendable to other heterojunctions.

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“…It is possible to choose a realistic charge-density distribution function that would allow for directional dependence of bonds and local polarizability. For mathematical convenience, Streitz and Mintmire [27] chose ρ i to be an extended form of a Slater-type 1s orbital:…”

Section: Molecular-dynamics Simulationsmentioning

confidence: 99%

“…Molecular-dynamics simulations of oxidation of aluminum nanoclusters are based on an interaction model [27] that can successfully describe a wide range of physical properties of Al and Al 2 O 3 . This so called electrostatic plus (ES+) model is capable of treating: (i) both metallic and ceramic systems; (ii) bond formation and bond breakage; and (iii) changes in charge transfer as the atoms move and their local environments are constantly altered.…”

Section: Molecular-dynamics Simulationsmentioning

confidence: 99%