Tag Archives: density functional theory
Behold, liquid carbon
Carbon is famous for its many solid forms. It’s the soot in air pollution, the graphite in pencil leads, and the glittering diamond in expensive jewellery. It’s also the carbon nanotubes in biosensors and fullerenes in organic solar cells. However, … Continue reading
Posted in Scicomm
Tagged density functional theory, European XFEL, glassy carbon, Lennard-Jones model, liquid carbon, molecular dynamics, quantum simulation, shockwaves, short-range order, static structure factor, X-ray diffraction, X-rays
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Why do quasicrystals exist?
Featured image: An example of zellij tilework in the Al Attarine Madrasa in Fes, Morocco (2012), with complex geometric patterns on the lower walls and a band of calligraphy above. Caption and credit: just_a_cheeseburger (CC BY) ‘Quasi’ means almost. It’s … Continue reading
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Tagged crystallography, Dan Shechtman, density functional theory, DFT-FE, enthalpy, entropy, finite element analysis, fivefold symmetry, graphics processing unit, Linus Carl Pauling, nucleation, phase diagram, quasicrystals, scandium-zinc, surface energy, translational symmetry, unit cell, ytterbium-cadmium
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Neural network supercharges model’s ability to predict phase transitions
Place a pot of water on the stove and light the fire. Once the temperature in the pot reaches 100ยบ C or so, the water will boil to vapour. This is an example of a phase transition that occurs every … Continue reading
Posted in Scicomm
Tagged bulk modulus, classical density functional theory, density functional theory, fluid dynamics, free energy functional, interparticle interactions, Lennard-Jones system, Monte Carlo simulation, phase transition
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