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15 papers · 1 filter
Predicting the Structure of Alloys using Genetic Algorithms
Chris E. Mohn, Svein Stølen, Walter Kob
We discuss a novel genetic algorithm that can be used to find global minima on the potential energy surface of disordered ceramics and alloys using a real-space symmetry adapted cr…
Large-scale electronic structure calculations of vacancies in 4H-SiC using the Heyd-Scuseria-Ernzerhof screened hybrid density functional
Tamas Hornos, Adam Gali, Bengt G. Svensson
Large-scale and gap error free calculations of the electronic structure of vacancies in 4H-SiC have been carried out using a hybrid density functional (HSE06) and an accurate charg…
The thermodynamics and roughening of solid-solid interfaces
Luiza Angheluta, Espen Jettestuen, Joachim Mathiesen
The dynamics of sharp interfaces separating two non-hydrostatically stressed solids is analyzed using the idea that the rate of mass transport across the interface is proportional…
A genetic algorithm for the atomistic design and global optimisation of substitutionally disordered materials
Chris E. Mohn, Walter Kob
We present a genetic algorithm for the atomistic design and global optimisation of substitutionally disordered bulk materials and surfaces. Premature convergence which hamper conve…
Understanding adsorption of hydrogen atoms on graphene
Simone Casolo, Ole Martin Lovvik, Rocco Martinazzo +1
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic densit…
Stress-driven phase transformation and the roughening of solid-solid interfaces
L. Angheluta, E. Jettestuen, J. Mathiesen +2
The application of stress to multiphase solid-liquid systems often results in morphological instabilities. Here we propose a solid-solid phase transformation model for roughening i…