722 citations · 3.1k across the 23 of their papers we have counts for
3 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…
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…
Phonon quarticity induced by changes in phonon-tracked hybridization during lattice expansion and its stabilization of rutile TiO
Tian Lan, C. W. Li, O. Hellman +5
Although the rutile structure of TiO is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to…