Search results for "Phase change"

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

2016

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used P…

2017

Computer simulations are used to model the phase change that occurs as glasses transition from a liquid phase to a so-called ``ideal glass phase.''

First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5

2011

We investigated the structural, electronic and vibrational properties of amorphous and cubic Ge(2)Sb(2)Te(5) doped with N at 4.2 at.% by means of large scale ab initio simulations. Nitrogen can be incorporated in molecular form in both the crystalline and amorphous phases at a moderate energy cost. In contrast, insertion of N in the atomic form is very energetically costly in the crystalline phase, though it is still possible in the amorphous phase. These results support the suggestion that N segregates at the grain boundaries during the crystallization of the amorphous phase, resulting in a reduction in size of the crystalline grains and an increased crystallization temperature.

Transient guided-mode resonance metasurfaces with phase-transition materials

2023

We investigate transient, photo-thermally induced metasurface effects in a planar thin-film multilayer based on a phase-transition material. Illumination of a properly designed multilayer with two obliquely incident and phase-coherent pulsed pumps induces a transient and reversible temperature pattern in the phase-transition layer. The deep periodic modulation of the refractive index, caused by the interfering pumps, produces a transient Fano-like spectral feature associated with a guided-mode resonance. A coupled opto-thermal model is employed to analyze the temporal dynamics of the transient metasurface and to evaluate its speed and modulation capabilities. Using near-infrared pump pulses…

How can freezing water burst pipes and containers?

2018

When a water pipe or a tank completely filled with water is cooled, ice formation generates a pressure which can cause it to burst. This phenomenon is due to the fact that water increases in volume when freezing—but how to explain the expansion force of freezing water? Our aim in this paper is to show that in the case of a total phase change, even the best steels could not prevent bursting. It is also to show how ice formation occurs in isochoric cooling (constant volume) when a container that is full of water is strong enough to prevent water expansion. At the end of the paper, we give some examples taken from everyday life.

First-principles study of the amorphous In3SbTe2phase change compound

2013

Ab initio molecular dynamics simulations based on density functional theory were performed to generate amorphous models of the phase change compound In${}_{3}$SbTe${}_{2}$ by quenching from the melt. In-Sb and In-Te are the most abundant bonds with only a minor fraction of Sb-Te bonds. The bonding geometry in the amorphous phase is, however, strongly dependent on the density in the range 6.448--5.75 g/cm${}^{3}$ that we investigated. While at high density the bonding geometry of In atoms is mostly octahedral-like as in the cubic crystalline phase of the ternary compound In${}_{3}$SbTe${}_{2}$, at low density we observed a sizable fraction of tetrahedral-like geometries similar to those pres…

From local structure to nanosecond recrystallization dynamics in AgInSbTe phase-change materials

2010

Phase-change optical memories are based on the astonishingly rapid nanosecond-scale crystallization of nanosized amorphous 'marks' in a polycrystalline layer. Models of crystallization exist for the commercially used phase-change alloy Ge(2)Sb(2)Te(5) (GST), but not for the equally important class of Sb-Te-based alloys. We have combined X-ray diffraction, extended X-ray absorption fine structure and hard X-ray photoelectron spectroscopy experiments with density functional simulations to determine the crystalline and amorphous structures of Ag(3.5)In(3.8)Sb(75.0)Te(17.7) (AIST) and how they differ from GST. The structure of amorphous (a-) AIST shows a range of atomic ring sizes, whereas a-GS…

A Generalised RBF Finite Difference Approach to Solve Nonlinear Heat Conduction Problems on Unstructured Datasets

2011

Radial Basis Functions have traditionally been used to provide a continuous interpolation of scattered data sets. However, this interpolation also allows for the reconstruction of partial derivatives throughout the solution field, which can then be used to drive the solution of a partial differential equation. Since the interpolation takes place on a scattered dataset with no local connectivity, the solution is essentially meshless. RBF-based methods have been successfully used to solve a wide variety of PDEs in this fashion. Such full-domain RBF methods are highly flexible and can exhibit spectral convergence rates Madych & Nelson (1990). However, in their traditional implementation the fu…

PCM Thermal Energy Storage in Buildings: Experimental Study and Applications

2015

Abstract The study aims at analyzing the performance of Phase Change Materials (PCMs) in residential housing for different climates. This paper presents the results of an experiment performed in the Concordia University Solar Simulator and Environmental Chamber research facility (SSEC, Montreal, Canada). PCM boards were embedded on the back wall of a test hut placedin the climatic chamber. Several experiments were performed to explore the potential for verification of the proposed analysis and to produce enough data to perform model calibrations. Results show a strong increase in the apparent thermal inertia of the room allowing for a reduction in daily temperature fluctuations in the test …

Experimental testing of phase change materials in a warm-summer humid continental climate

2019

Abstract The construction industry (and buildings) is one of the largest energy consuming and CO2 emitting sectors in the world. To counter this, more lightweight structures are being used and energy saving applications are being developed. Phase change materials (PCM) are materials that can be considered to tackle these new challenges. It has been proven that PCMs can be passively used to improve the thermal mass of lightweight structures, which improves thermal comfort and reduces peak cooling and heating loads and therefore provides energy savings. To use these materials in an active way, they should be used together with ventilation, cooling or heating equipment, and collectors to accum…