24 citations · 35 across the 2 of their papers we have counts for
4 papers · 1 filter
Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev +8
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant…
Superionic-like diffusion in an elemental crystal: bcc Titanium
D. G. Sangiovanni, J. Klarbring, D. Smirnova +5
Recent theoretical investigations [Belonoshko et al. Nature Geoscience 10, 312 (2017)] revealed occurrence of concerted migration of several atoms in bcc Fe at inner-core temperatu…
{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials
Johannes J. Möller, Matous Mrovec, Ivan Bleskov +6
Large-scale atomistic simulations with classical potentials can provide valuable insights into microscopic deformation mechanisms and defect-defect interactions in materials. Unfor…
Atomistically enabled nonsingular anisotropic elastic representation of near-core dislocation stress fields in -iron
Dariush Seif, Giacomo Po, Matous Mrovec +3
The stress fields of dislocations predicted by classical elasticity are known to be unrealistically large approaching the dislocation core, due to the singular nature of the theory…