416 citations · 1.5k across the 24 of their papers we have counts for
4 papers · 1 filter
Efficient and accurate determination of lattice-vacancy diffusion coefficients via non equilibrium ab initio molecular dynamics
Davide G. Sangiovanni, Olle Hellman, Björn Alling +1
We revisit the color-diffusion algorithm [P. C. Aeberhard et al., Phys. Rev. Lett. 108, 095901 (2012)] in nonequilibrium ab initio molecular dynamics (NE-AIMD), and propose a simpl…
Configurational order-disorder induced metal-nonmetal transition in BC studied with first-principles superatom-special quasirandom structure method
A. Ektarawong, S. I. Simak, L. Hultman +2
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide BC has been a controversial topic in the field of icosa…
First-principles study of configurational disorder in BC using a superatom-special quasirandom structure method
A. Ektarawong, S. I. Simak, L. Hultman +2
Configurationally disordered crystalline boron carbide, BC, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron…
Anharmonicity changes the solid solubility of an alloy at high temperatures
Nina Shulumba, Olle Hellman, Zamaan Raza +5
We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principl…