Computational Materials Physics
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The Computational Materials Physics group uses computer simulations to study the properties of materials. By applying methods ranging from electronic structure calculations to classical molecular dynamics, they study liquids, colloids, and atomic or molecular crystals under different temperature and pressure conditions, both in and away from equilibrium.
Computational Materials Physics at the University of Edinburgh
Items in this Collection

Data for "Interpreted machine learning in fluid dynamics" Lellep et al., Journal of Fluid Mechanics, 2022
This dataset is the supplementary data for the publication https://arxiv.org/abs/2102.05541. Machine Learning (ML) is becoming increasingly popular in fluid dynamics. Powerful ML algorithms such as neural networks or ... 
Isotope quantum effects in the metallization transition in liquid hydrogen
Quantum effects in condensed matter normally only occur at low temperatures. Here we show a large quantum effect in highpressure liquid hydrogen at thousands of Kelvins. We show that the metallization transition in ... 
Raw data for Barium Polyhydride
Dataset relating to "Synthesis of WeairePhelan Barium Polyhydride". By combining pressures up to 50 GPa and temperatures of 1200 K, we synthesize the novel barium hydride, Ba8H46, stable down to 27 GPa. We use Raman ... 
Raw DFT data for "Hightemperature phase transitions in dense germanium"
Through a series of highpressure xray diffraction experiments combined with in situ laser heating, we explore the pressure–temperature phase diagram of germanium (Ge) at pressures up to 110 GPa and temperatures exceeding ... 
Understanding high pressure molecular hydrogen with a hierarchical machinelearned potential
The hydrogen phase diagram has several unusual features which are well reproduced by density functional calculations. Unfortunately, these calculations do not provide good physical insights into why those features occur. ... 
Phase behaviour of the quantum LennardJones solid
The LennardJones potential is perhaps one of the most widelyused models for the interaction of uncharged particles, such as noble gas solids. The phase diagram of the classical LJ solid is known to exhibit transitions ... 
MD simulations Phase IVV H2
Data supporting the thesis "Theoretical investigation of solid hydrogen and deuterium" Magdau, IoanBogdan (2016) [PhD thesis]. 
On the chainmelted phase of matter
Various single elements form incommensurate crystal structures under pressure, where a zeolitetype “host” sublattice surrounds a “guest” sublattice comprising 1D chains of atoms. On “chain melting,” diffraction peaks from ... 
Interacting Particles in 1D and 2D
Codes for Joshua Hellier's PhD thesis "On Interacting Particles in 1D and 2D" (Python). Related to https://arxiv.org/abs/1803.09712 . 
Novel phases in ammoniawater mixtures under pressure
While ammonia and water readily form hydrogenbonded molecular mixtures at ambient conditions, their miscibility under pressure is not well understood, yet crucial e.g. to model the interior of icy planets. We report here ... 
Unusually complex phase of dense nitrogen at extreme conditions
This dataset contains DFT enthalpies (PBE and PBE+TS), Raman spectra and AIRSS search generators supporting the paper “Unusually Complex Phase of Dense Nitrogen at Extreme Conditions” published in Nature Communications. 
Stability of Hydrogen Hydrates from SecondOrder MøllerPlesset Perturbation Theory
The formation of gas hydrates and clathrates critically depends on the interaction between the host water network and the guest gas species. Density functional calculations can struggle to quantitatively capture these ... 
Critical mode and bandgapcontrolled bipolar thermoelectric properties of SnSe
From the related article: The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure ... 
Raw DFT data for "Postaragonite phases of CaCO3 at lower mantle pressures"
This dataset contains DFT enthalpies and phonon spectra, computed with PBEsol, that together produce the theoretical static, and PT quasiharmonic phase diagrams seen in the paper "Postaragonite phases of CaCO3 at lower ... 
Dirac cones in twodimensional borane
We introduce twodimensional borane, a singlelayered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calculations, twodimensional borane is ... 
Stacking characteristics of close packed materials
It is shown that the enthalpy of any close packed structure for a given element can be characterized as a linear expansion in a set of continuous variables α_n, which describe the stacking configuration. This enables us ... 
Stabilization of ammoniarich hydrate inside icy planets
The interior structure of the giant ice planets Uranus and Neptune, but also of newly discovered exoplanets, is loosely constrained, because limited observational data can be satisfied with various interior models. Although ... 
Quantum and isotope effects in lithium metal
The crystal structure of elements at zero pressure and temperature is the most fundamental information in condensed matter physics. For decades it has been believed that lithium, the simplest metallic element, has a ... 
Infrared peak splitting from phonon localization in solid hydrogen
Dataset contain CASTEP input and output for calculations of localization of phonons in C2c hydrogen under pressure. Also contains codes written in the project to extend the lattice dynamics calculation to large disordered ... 
Highpressure phase of brucite stable at Earth’s mantle transition zone and lower mantle conditions
We investigate the highpressure phase diagram of the hydrous mineral brucite, Mg(OH)2, using structure search algorithms and ab initio simulations. We predict a new highpressure phase stable at pressure and temperature ...