Search results for "Phase change"

Correlation between in situ structural and optical characterization of the semiconductor-to-metal phase transition of VO2 thin films on sapphire

2020

A detailed structural investigation of the semiconductor-to-metal transition (SMT) in vanadium dioxide thin films deposited on sapphire substrates by pulsed laser deposition was performed by in situ temperature-dependent X-ray diffraction (XRD) measurements. The structural results are correlated with those of infrared radiometry measurements in the SWIR (2.5-5 μm) and LWIR (8-10.6 μm) spectral ranges. The main results indicate a good agreement between XRD and optical analysis, therefore demonstrating that the structural transition from monoclinic to tetragonal phases is the dominating mechanism for controlling the global properties of the SMT transition. The picture that emerges is a SMT tr…

A macroscale FEM-based approach for selective laser sintering of thermoplastics

2017

A numerical approach to model the selective laser sintering (SLS) of polypropylene is proposed. A 3D thermal model was developed and thus enables the prediction of the temperature fields and the extension of the sintered area in the powder bed taking into account the phase change during multiple laser passes. Powder–liquid, liquid–solid and solid–liquid phase changes were modelled during the SLS and the subsequent cooling processes. Then, a 3D thermomechanically coupled model was set up based on the temperature results of the thermal model in order to predict the distortion of the produced parts after cooling down. Different pre-heating temperatures were considered, highlighting their…

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…

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 numerical solution that determines the temperature field inside phase change materials: application in buildings

2013

The use of novel building materials that contain active thermal components would be a major advancement in achieving significant heating and cooling energy savings. In the last 40 years, Phase Change Materials or PCMs have been tested as thermal mass components in buildings, and most studies have found that PCMs enhance the building energy performance. The use of PCMs as an energy storage device is due to their relatively high fusion latent heat; during the melting and/or solidification phase, a PCM is capable of storing or releasing a large amount of energy. PCMs in a wall layer store solar energy during the warmer hours of the day and release it during the night, thereby decreasing and sh…

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.

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…

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.''

Experimentally constrained density-functional calculations of the amorphous structure of the prototypical phase-change materialGe2Sb2Te5

2009

Phase change materials involve the rapid and reversible transition between nanoscale amorphous $(a\text{\ensuremath{-}})$ and crystalline $(c\text{\ensuremath{-}})$ spots in a polycrystalline film and play major roles in the multimedia world, including nonvolatile computer memory. The materials of choice are alloys of Ge, Sb, and Te, e.g., ${\text{Ge}}_{2}{\text{Sb}}_{2}{\text{Te}}_{5}$ (GST) in digital versatile disk--random access memory. There has been much speculation about the structure of $a\text{\ensuremath{-}}$ GST, but no model has yet received general acceptance. Here we optimize the structure by combining the results of density-functional calculations with high-energy x-ray diffr…

PCM thermal storage design in buildings: Experimental studies and applications to solaria in cold climates

2017

Abstract As energy availability and demand often do not match, thermal energy storage plays a crucial role to take advantage of solar radiation in buildings: in particular, latent heat storage via phase-change material is particularly attractive due to its ability to provide high energy storage density. This paper analyzes the performance of a building-integrated thermal storage system to increase the energy performances of solaria in a cold climate. A wall opposing a highly glazed facade (south oriented) is used as thermal storage with phase change materials embedded in the wall. The study is based on both experimental and simulation studies. The concept considered is particularly suited t…