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19942026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations

Showing 2018 · physics.chem-phShow all

5 papers · 2 filters

physics.chem-ph2018★ 4 cited

Modeling Selective Intergranular Oxidation of Binary Alloys

Zhijie Xu, Dongsheng Li, Daniel K. Schreiber +2

Intergranular attack of alloys under hydrothermal conditions is a complex problem that depends on metal and oxygen transport kinetics via solid-state and channel-like pathways to a…

physics.chem-ph2018★ 86 cited

Metal Oxidation Kinetics and the Transition from Thin to Thick Films

Zhijie Xu, Kevin M. Rosso, Stephen Bruemmer

We report an investigation of growth kinetics and transition from thin to thick films during metal oxidation. In the thin film limit (< 20 nm), Cabrera and Mott's theory is usually…

physics.chem-ph2018★ 21 cited

A Generalized Kinetic Model for Heterogeneous Gas-Solid Reactions

Zhijie Xu, Xin Sun, Mohammad A Khaleel

We present a generalized kinetic model for gas-solid heterogeneous reactions taking place at the interface between two phases. The model studies the reaction kinetics by taking int…

physics.chem-ph2018★ 47 cited

Phase-field modeling of two-dimensional solute precipitation/dissolution: Solid fingers and diffusion-limited precipitation

Zhijie Xu, Paul Meakin

Two-dimensional dendritic growth due to solute precipitation was simulated using a phase-field model reported earlier [Z. Xu and P. Meakin, J. Chem. Phys. 129, 014705 (2008)]. It w…

physics.chem-ph2018★ 31 cited

A Generalized Mathematical Framework for Thermal Oxidation Kinetics

Zhijie Xu, Kevin M. Rosso, Stephen M. Bruemmer

We present a generalized mathematical model for thermal oxidation and the growth kinetics of oxide films. The model expands long-standing classical models by taking into account th…