A5067030724- Theoretical and Computational Physics
- Statistical Mechanics and Entropy
- High-pressure geophysics and materials
- Advanced Thermodynamics and Statistical Mechanics
- Material Dynamics and Properties
- Metallic Glasses and Amorphous Alloys
- Glass properties and applications
- Complex Systems and Time Series Analysis
- Cold Atom Physics and Bose-Einstein Condensates
- nanoparticles nucleation surface interactions
- Spectroscopy and Quantum Chemical Studies
- Quantum, superfluid, helium dynamics
- Advanced Chemical Physics Studies
- Microstructure and mechanical properties
- Quantum and electron transport phenomena
- MXene and MAX Phase Materials
- Phase-change materials and chalcogenides
- Solid-state spectroscopy and crystallography
- Boron and Carbon Nanomaterials Research
- Physics of Superconductivity and Magnetism
- Educational theories and practices
- Surface Roughness and Optical Measurements
- Child Nutrition and Water Access
- Quantum chaos and dynamical systems
- Nuclear materials and radiation effects
University of Chile
2015-2024
Nanomaterials Research (United States)
2018
Hospital Clínic de Barcelona
2017
Universidad de Santiago de Chile
2001-2016
Instituto de Investigaciones en Ciencias de la Salud
2015
Ministry of Health and Social Protection
2014
Institute of Art History
2013
Carleton University
2013
Marqués de Valdecilla University Hospital
2012
Temuco Catholic University
2011
The structural properties of amorphous aluminum oxide $({\mathrm{Al}}_{2}{\mathrm{O}}_{3})$ have been investigated by means the molecular dynamics technique. simulations were done in a microcanonical ensemble, using pairwise potential, on systems with up to 1800 particles. Three different systems, at densities ranging from 3.0 $3.3 {\mathrm{g}/\mathrm{c}\mathrm{m}}^{3},$ prepared quenching melt. network topology our system is analyzed through partial pair correlations, coordination numbers,...
$\ensuremath{\gamma}$-alumina is usually described as a defect spinel structure with cation site vacancies distributed randomly between octahedral and tetrahedral positions. Its properties are still not well understood. Using ab initio calculations based on density functional theory plane-wave pseudopotentials, we investigate all possible vacancy configurations within 40-atom unit cell, which consistent the crystallographic data available. We find that minimum energy has located at sites....
The electronic structure of bulk $\ensuremath{\gamma}$-alumina is investigated using Density Functional Theory. Recent theoretical structures, including occupation nonspinel positions, are used as starting point for energy minimization, allowing relaxation the cell shape and ionic positions. A comparison simulated diffraction patterns present recent experimental structural models presented. described in terms band structure, density states, charge density, electron localization function,...
Molecular dynamics (MD) simulations of liquid aluminum oxide $({\mathrm{Al}}_{2}{\mathrm{O}}_{3})$ were carried out on a system with up to 1800 particles, using pairwise potential. All done in the microcanonical ensemble, for two densities, $3.0$ and $3.175 \mathrm{g}/{\mathrm{cm}}^{3},$ at temperatures 2200, 2600, 3000 K. A detailed analysis interatomic distances, given by partial pair-distribution functions bond-angles distribution, reveals that state there is short range order dominated...
First-principles molecular dynamics calculations of the structural, elastic, vibrational and electronic properties amorphous Al2O3, in a system consisting supercell 80 atoms, are reported. A detailed analysis interatomic correlations allows us to conclude that short-range order is mainly composed AlO4 tetrahedra, but, contrast with previous results, also an important number AlO6 octahedra AlO5 units present. The density states presents two frequency bands, related bond-bending...
The characterization of plasma bursts produced after the pinch phase in a focus hundreds joules, using pulsed optical refractive techniques, is presented. A Nd-YAG laser at 532 nm and 8 ns FWHM pulse duration was used to obtain Schlieren images different times dynamics. energy, interaction time with target, power flux burst were assessed, providing useful information for application devices studying effects fusion-relevant pulses on material targets. In particular, it found that damage...
Ultrahigh-pressure phase boundary between solid and liquid SiO2 is still quite unclear. Here we present predictions of silica melting curve for the multimegabar pressure regime, as obtained from first principles molecular dynamics simulations. We calculate temperatures three high phases (pyrite-, cotunnite-, Fe2P-type SiO2) at different pressures using Z method. The computed found to rise abruptly around 330 GPa, an increase not previously reported by any This in close agreement with recent...
For a continuous maximum-entropy distribution (obtained from an arbitrary number of simultaneous constraints), we derive general relation connecting the Lagrange multipliers and expectation values certain particularly constructed functions states system. From this relation, estimator for given multiplier can be derivatives corresponding constraining function. These estimators sometimes lead to determination by way solving linear system, and, in general, they provide another tool widen...
The structural properties of liquid GeO2 are investigated by means molecular dynamics simulation using a pairwise potential. simulations were performed in the microcanonical ensemble on systems with up to 576 particles prepared at 21 different densities, corresponding pressures from -2 30 GPa, and temperatures 1500 K 3000 K. pair correlation function, coordination number, angular distribution, both neutron x-ray static structure factors obtained compared those silica. analysis these results...
The electronic structure of crystalline $\mathrm{CdTe}$, $\mathrm{CdO}$, $\ensuremath{\alpha}{\text{\ensuremath{-}}\mathrm{TeO}}_{2}$, ${\mathrm{CdTeO}}_{3}$, and ${\mathrm{Cd}}_{3}{\mathrm{TeO}}_{6}$ is studied by means first principles calculations. band structure, total partial density states, charge densities are presented. For $\ensuremath{\alpha}{\text{\ensuremath{-}}\mathrm{TeO}}_{2}$ Density Functional Theory within the Local Approximation (LDA) correctly describes insulating...
We studied the structural and dynamical properties of amorphous germanium oxide (GeO2) by means molecular dynamics technique. The simulations were done in microcanonical ensemble, with a system at density 3.7 g cm−3, using pairwise potential. resulting neutron static structure factor is compared to experimental results. network topology our analyzed through partial pair correlations, coordination number angle distributions. A detailed analysis interatomic distances reveals that state there...
The motion of a block sliding on curve is well studied problem for flat and circular surfaces, but the necessary conditions to leave surface deserve deeper treatment. In this article, we generalize an arbitrary surface, including effects friction, provide general expression determine under what particle will surface. An explicit integral form speed given, which analytically integrable some cases. We demonstrate criteria critical at immediately leaves Three curves, circle, cycloid, catenary,...
Thermodynamic quantities of an ideal gas enclosed in a finite container are examined. We use asymptotic expansion for high temperatures to obtain the partition function gas, both two and three dimensions, showing leading corrections internal energy due container. In three-dimensional case, first correction term depends only on area–volume ratio, but higher order terms depend also other geometric properties However, according recent results, we show that answer question posed title is negative.
First-principles calculations of the single-crystal elastic constants body-centered cubic phase bismuth are carried out in pressure range 31–191GPa. The performed framework density functional theory with generalized gradient approximation using a plane wave basis set and pseudopotential scheme. These results confirm conclusions drawn recent study based on x-ray diffraction data under nonhydrostatic compression. calculated unit cell volumes bulk moduli as function agree well experimentally...