density functional theory

3 posts

Why do quasicrystals exist?

8 min read
Scicomm 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

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:…

Neural network supercharges model's ability to predict phase transitions

6 min read
Scicomm bulk modulus classical density functional theory density functional theory fluid dynamics free energy functional interparticle interactions Lennard-Jones system Monte Carlo simulation phase transition

Place a pot of water on the stove and light the fire. Once the temperature in the pot reaches 100º C or so, the water will boil to vapour. This is an example of a phase transition that occurs every da…