213 citations · 257 across the 4 of their papers we have counts for
4 papers
Nonequilibrium free-energy calculation of solids using LAMMPS
Rodrigo Freitas, Mark Asta, Maurice de Koning
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to s…
Nonequilibrium Processes in Repulsive Binary Mixtures
Pedro Antonio Santos-Flórez, Maurice de Koning
We consider rapid cooling processes in classical, 3-dimensional, purely repulsive binary mixtures in which an initial infinite-temperature (ideal-gas) configuration is instantly qu…
Influence of Anharmonic Effects on the Zero-point Vacancy Concentration in Solid 4He
R. Pessoa, M. de Koning, S. A. Vitiello
We conduct a theoretical study in which we determine the zero-point vacancy concentration in solid 4He at T=0 K. To this end, we employ the quantum-classical isomorphism, by which…
Orientational Defects in Ice Ih: An Interpretation of Electrical Conductivity Measurements
Maurice de Koning, Alex Antonelli, Antonio J. R. da Silva +1
We present a first-principles study of the structure and energetics of Bjerrum defects in ice Ih and compare the results to experimental electrical conductivity data. While the DFT…