298 citations · 349 across the 3 of their papers we have counts for
4 papers · 1 filter
Liquid anomalies and Fragility of Supercooled Antimony
Flavio Giuliani, Francesco Guidarelli Mattioli, Yuhan Chen +5
Phase-change materials (PCMs) based on group IV, V, and VI elements, such as Ge, Sb, and Te, exhibit distinctive liquid-state features, including thermodynamic anomalies and unusua…
Achieving DFT accuracy with a machine-learning interatomic potential: thermomechanics and defects in bcc ferromagnetic iron
Daniele Dragoni, Thomas D. Daff, Gabor Csanyi +1
We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic ch…
Vibrational and thermoelastic properties of bcc iron from selected EAM potentials
Daniele Dragoni, Davide Ceresoli, Nicola Marzari
A comprehensive, critical study of the vibrational, thermodynamic and thermoelastic properties of bcc iron is presented, using well established semi-empirical embedded-atom method…
Thermoelastic properties of -iron from first-principles
Daniele Dragoni, Davide Ceresoli, Nicola Marzari
We calculate the thermomechanical properties of -iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics…