arXiv subjects

Zamaan Raza

Publications and source records attributed to Zamaan Raza.

8 recordsLinked to original sources

arXiv2021

Towards Reflectivity profile inversion through Artificial Neural Networks

The goal of Specular Neutron and X-ray Reflectometry is to infer materials Scattering Length Density (SLD) profiles from experimental reflectivity curves. This paper focuses on investigating an original approach to the ill-posed non-invertible problem which involves the use of Artificial Neural Networks (ANN). In particular, the numerical experiments described here deal with large data sets of simulated reflectivity curves and SLD profiles, and aim to assess the applicability of Data Science and Machine Learning technology to the analysis of data generated at neutron scattering large scale facilities. It is demonstrated that, under certain circumstances, properly trained Deep Neural Networks are capable of correctly recovering plausible SLD profiles when presented with never-seen-before simulated reflectivity curves. When the necessary conditions are met, a proper implementation of the described approach would offer two main advantages over traditional fitting methods when dealing with real experiments, namely, 1. sample physical models are described under a new paradigm: detailed layer-by-layer descriptions (SLDs, thicknesses, roughnesses) are replaced by parameter free curves $ρ(z)$, allowing a-priori assumptions to be fed in terms of the sample family to which a given sample belongs (e.g. "thin film", "lamellar structure", etc.) 2. the time-to-solution is shrunk by orders of magnitude, enabling faster batch analyses for large datasets.

physics.comp-ph↗

arXiv2020

Large scale and linear scaling DFT with the CONQUEST code

We survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with exact solutions, and millions of atoms with linear scaling. We give details of the representation of the density matrix and the approach to finding the electronic ground state, and discuss the implementation of molecular dynamics with linear scaling. We give an overview of the performance of the code, focussing in particular on the parallel scaling, and provide examples of recent developments and applications.

physics.comp-ph↗

arXiv2019

Highly accurate local basis sets for large-scale DFT calculations in CONQUEST

Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of the large-scale DFT code Conquest, which is capable of modelling such large systems, and discuss approaches to the generation of consistent, well-converged pseudo-atomic basis sets which will allow such large scale calculations. We present tests of these basis sets for a variety of materials, comparing to fully converged plane wave results using the same pseudopotentials and grids.

cond-mat.mtrl-sci↗

arXiv2015

Anharmonicity changes the solid solubility of an alloy at high temperatures

We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti$_{1-x}$Al$_x$N alloy as a model system, we calculate the isostructural phase diagram by finding the global minimum of the free energy, corresponding to the true equilibrium state of the system. We demonstrate that the anharmonic contribution and temperature dependence of the mixing enthalpy have a decisive impact on the calculated phase diagram of a Ti$_{1-x}$Al$_x$N alloy, lowering the maximum temperature for the miscibility gap from 6560 K to 2860 K. Our local chemical composition measurements on thermally aged Ti$_{0.5}$Al$_{0.5}$N alloys agree with the calculated phase diagram.

cond-mat.mtrl-sci↗

arXiv2014

The Microscopic Features of Heterogeneous Ice Nucleation May Affect the Macroscopic Morphology of Atmospheric Ice Crystals

It is surprisingly difficult to freeze water. Almost all ice that forms under "mild" conditions (temperatures > -40 degrees Celsius) requires the presence of a nucleating agent - a solid particle that facilitates the freezing process - such as clay mineral dust, soot or bacteria. In a computer simulation, the presence of such ice nucleating agents does not necessarily alleviate the difficulties associated with forming ice on accessible timescales. Nevertheless, in this work we present results from molecular dynamics simulations in which we systematically compare homogeneous and heterogeneous ice nucleation, using the atmospherically important clay mineral kaolinite as our model ice nucleating agent. From our simulations, we do indeed find that kaolinite is an excellent ice nucleating agent but that contrary to conventional thought, non-basal faces of ice can nucleate at the basal face of kaolinite. We see that in the liquid phase, the kaolinite surface has a drastic effect on the density profile of water, with water forming a dense, tightly bound first contact layer. Monitoring the time evolution of the water density reveals that changes away from the interface may play an important role in the nucleation mechanism. The findings from this work suggest that heterogeneous ice nucleating agents may not only enhance the ice nucleation rate, but also alter the macroscopic structure of the ice crystals that form.

cond-mat.stat-mech↗

arXiv2013

High Energy Density Mixed Polymeric Phase From Carbon Monoxide and Nitrogen

Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional theory and structural prediction methods, we examine the ability of these systems to combine their respective properties and form novel mixed crystalline phases under pressures of up to 100 GPa. Interestingly, we find that CO catalyzes the molecular dissociation of N2, which means mixed structures are favored at a relatively low pressure (below 18 GPa), and that a three-dimensional framework with Pbam symmetry becomes the most stable phase above 52 GPa, i.e., at much milder conditions than in pure solid nitrogen. This structure is dynamically stable at ambient pressure and has an energy density of approximately 2:2 kJ/g, making it a candidate for a high-energy density material, and one that could be achieved at less prohibitive experimental conditions.

cond-mat.mtrl-sci↗

arXiv2013

Glycolaldehyde Formation via the Dimerisation of the Formyl Radical

Glycolaldehyde, the simplest monosaccharide sugar, has recently been detected in low- and high-mass star-forming cores. Following on from our previous investigation into glycolaldehyde formation (Woods et al. 2012, ApJ, 750, 19), we now consider a further mechanism for the formation of glycolaldehyde that involves the dimerisation of the formyl radical, HCO. Quantum mechanical investigation of the HCO dimerisation process upon an ice surface is predicted to be barrierless and therefore fast. In an astrophysical context, we show that this mechanism can be very efficient in star-forming cores. It is limited by the availability of the formyl radical, but models suggest that only very small amounts of CO are required to be converted to HCO to meet the observational constraints.

astro-ph.SR↗

arXiv2012

On the formation of glycolaldehyde in dense molecular cores

Glycolaldehyde is a simple monosaccharide sugar linked to prebiotic chemistry. Recently it was detected in a molecular core in the star-forming region G31.41+0.31 at a reasonably high abundance. We investigate the formation of glycolaldehyde at 10K to determine whether it can form efficiently under typical dense core conditions. Using an astrochemical model, we test five different reaction mechanisms that have been proposed in the astrophysical literature, finding that a gas-phase formation route is unlikely. Of the grain-surface formation routes, only two are efficient enough at very low temperatures to produce sufficient glycolaldehyde to match the observational estimates, with the mechanism culminating in CH3OH + HCO being favoured. However, when we consider the feasibility of these mechanisms from a reaction chemistry perspective, the second grain-surface route looks more promising, H3CO + HCO.

astro-ph.SR↗