44 citations · 122 across the 7 of their papers we have counts for
6 papers · 1 filter
How do defects limit the ultrahigh thermal conductivity of BAs? A first principles study
Mauro Fava, Nakib Haider Protik, Chunhua Li +6
The promise enabled by BAs high thermal conductivity in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using firs…
Quantum Self-Consistent Ab-Initio Lattice Dynamics
Ambroise van Roekeghem, Jesús Carrete, Natalio Mingo
The Quantum Self-Consistent Ab-Initio Lattice Dynamics package (QSCAILD) is a python library that computes temperature-dependent effective 2nd and 3rd order interatomic force const…
Anharmonic Thermodynamics of Vacancies Using a Neural Network Potential
Anton S. Bochkarev, Ambroise van Roekeghem, Stefano Mossa +1
Lattice anharmonicity is thought to strongly affect vacancy concentrations in metals at high temperatures. It is however non-trivial to account for this effect directly using densi…
Thermal resistance of GaN/AlN graded interfaces
Ambroise van Roekeghem, Bjorn Vermeersch, Jesús Carrete +1
Compositionally graded interfaces in power electronic devices eliminate dislocations, but they can also decrease thermal conduction, leading to overheating. We quantify the thermal…
Vibrational properties of metastable polymorph structures by machine learning
Fleur Legrain, Ambroise van Roekeghem, Stefano Curtarolo +3
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio mate…
How the Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids
Fleur Legrain, Jesús Carrete, Ambroise van Roekeghem +2
Computing vibrational free energies () and entropies () has posed a long standing challenge to the high-throughput ab initio investigation of finite temperature p…