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 

    Lellep, Martin; Linkmann, Moritz
    This dataset is the supplementary data for the publication 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 

    van de Bund, Sebastiaan; Ackland, Graeme J.; Wiebe, Heather
    Quantum effects in condensed matter normally only occur at low temperatures. Here we show a large quantum effect in high-pressure liquid hydrogen at thousands of Kelvins. We show that the metallization transition in ...
  • Raw data for Barium Polyhydride 

    Martinez-Canales, Miguel; Pickard, Chris J; Monserrat, Bartomeu; Ackland, Graeme J
    Dataset relating to "Synthesis of Weaire-Phelan 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 "High-temperature phase transitions in dense germanium" 

    Martinez-Canales, Miguel; Pickard, Chris J
    Through a series of high-pressure x-ray 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 machine-learned potential 

    Zong, Hongxiang; Wiebe, Heather; Ackland, Graeme J
    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 Lennard-Jones solid 

    Wiebe, Heather; Underwood, Tom; Ackland, Graeme J.
    The Lennard-Jones potential is perhaps one of the most widely-used 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 IV-V H2 

    Magdau, Ioan-Bogdan; Borgulya, Balint; Tyson, Benjamin
    Data supporting the thesis "Theoretical investigation of solid hydrogen and deuterium" Magdau, Ioan-Bogdan (2016) [PhD thesis].
  • On the chain-melted phase of matter 

    Hermann, Andreas; Naden Robinson, Victor; Woolman, Gavin; Zong, Hongxiang
    Various single elements form incommensurate crystal structures under pressure, where a zeolite-type “host” sublattice surrounds a “guest” sublattice comprising 1D chains of atoms. On “chain melting,” diffraction peaks from ...
  • Interacting Particles in 1D and 2D 

    Hellier, Joshua
    Codes for Joshua Hellier's PhD thesis "On Interacting Particles in 1D and 2D" (Python). Related to .
  • Novel phases in ammonia-water mixtures under pressure 

    Hermann, Andreas
    While ammonia and water readily form hydrogen-bonded 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 

    Martinez-Canales, Miguel
    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 Second-Order Møller-Plesset Perturbation Theory 

    Hermann, Andreas
    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 band-gap-controlled bipolar thermoelectric properties of SnSe 

    Loa, Ingo; Bos, Jan-Willem G.; Popuri, Srinivasa R.; Fortes, A. Dominic
    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 "Post-aragonite phases of CaCO3 at lower mantle pressures" 

    Pickard, Chris J.; Martinez-Canales, Miguel
    This dataset contains DFT enthalpies and phonon spectra, computed with PBEsol, that together produce the theoretical static, and P-T quasiharmonic phase diagrams seen in the paper "Post-aragonite phases of CaCO3 at lower ...
  • Dirac cones in two-dimensional borane 

    Martinez-Canales, Miguel; Galeev, Timur; Boldyrev, Alexander; Pickard, Chris
    We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calculations, two-dimensional borane is ...
  • Stacking characteristics of close packed materials 

    Loach, Christian H; Ackland, Graeme J
    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 ammonia-rich hydrate inside icy planets 

    Hermann, Andreas; Naden-Robinson, Victor
    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 

    Martinez-Canales, Miguel; Ackland, Graeme J; Loa, Ingo
    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 

    Magdau, Ioan B; Ackland, Graeme J
    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 ...
  • High-pressure phase of brucite stable at Earth’s mantle transition zone and lower mantle conditions 

    Hermann, Andreas
    We investigate the high-pressure phase diagram of the hydrous mineral brucite, Mg(OH)2, using structure search algorithms and ab initio simulations. We predict a new high-pressure phase stable at pressure and temperature ...

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