[HTML][HTML] Atomistic insights into nanoindentation-induced deformation of α-Al2O3 single crystals
The plastic deformability of brittle ceramics, eg, Al 2 O 3, at a small scale can expand their
potential structural applications. In this work, we propose to investigate the nanomechanics …
potential structural applications. In this work, we propose to investigate the nanomechanics …
Comparison Between Molecular Dynamics Potentials for Simulation of Graphene-Based Nanomaterials for Biomedical Applications
Objective This article provides a substantial review of recent research and comparison on
molecular dynamics potentials to determine which are most suitable for simulating the …
molecular dynamics potentials to determine which are most suitable for simulating the …
[HTML][HTML] Determination of the structure and properties of an edge dislocation in rutile TiO2
A global optimization procedure is used to predict the structure and electronic properties of
the b= c [001] edge dislocation in rutile TiO 2. Over 1000 different atomic configurations have …
the b= c [001] edge dislocation in rutile TiO 2. Over 1000 different atomic configurations have …
Atomistic simulation and interatomic potential comparison in α-Al2O3: lattice, surface and extended-defects properties
Aluminum oxide (α-Al 2 O 3) is known as one of the major ceramic oxide and is currently
used for its advanced mechanical properties. Nowadays, it requires a more in-depth …
used for its advanced mechanical properties. Nowadays, it requires a more in-depth …
[HTML][HTML] New insights into the atomic structure of amorphous TiO2 using tight-binding molecular dynamics
Amorphous TiO 2 (a-TiO 2) could offer an attractive alternative to conventional crystalline
TiO 2 phases for photocatalytic applications. However, the atomic structure of a-TiO 2 …
TiO 2 phases for photocatalytic applications. However, the atomic structure of a-TiO 2 …
Molecular dynamics study of high-pressure alumina polymorphs with a tight-binding variable-charge model
A tight-binding variable-charge model aimed at performing large-scale realistic simulations
of bulk, surfaces and interfaces of aluminum oxides have been developed. This model is …
of bulk, surfaces and interfaces of aluminum oxides have been developed. This model is …
Atomic scale simulations of pyrochlore oxides with a tight-binding variable-charge model: implications for radiation tolerance
G Sattonnay, R Tétot - Journal of Physics: Condensed Matter, 2014 - iopscience.iop.org
Atomistic simulations with new interatomic potentials derived from a tight-binding variable-
charge model were performed in order to investigate the lattice properties and the defect …
charge model were performed in order to investigate the lattice properties and the defect …
Improved Tight-Binding Charge Transfer Model and Calculations of Energetics of a Step on the Rutile TiO2(110) Surface
A second-moment, tight-binding charge equilibration (SMTB-Q) model for the atomic
interactions in TiO2 is refined by comparison with results of density functional theory (DFT) …
interactions in TiO2 is refined by comparison with results of density functional theory (DFT) …
Improved SMTB-Q model applied to oxygen migration and pressure phase transitions in UO2
D Mbongo, R Tétot, R Ducher… - Journal of Physics …, 2019 - iopscience.iop.org
The second-moment tight-binding variable-charge (SMTB-Q) interatomic potentials have
been implemented in the molecular dynamics (MD) code LAMMPS in order to study the …
been implemented in the molecular dynamics (MD) code LAMMPS in order to study the …
Ultrathin Perovskites: From Bulk Structures to New Interface Concepts
S Förster, W Widdra - oxide materials at the two-dimensional limit, 2016 - Springer
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