211 citations · 1.1k across the 47 of their papers we have counts for
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Atomic Cluster Expansion: Completeness, Efficiency and Stability
Genevieve Dusson, Markus Bachmayr, Gabor Csanyi +4
The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation inv…
Mastering processing-microstructure complexity through the prediction of thin film structure zone diagrams by generative machine learning models
Lars Banko, Yury Lysogorskiy, Dario Grochla +3
Thin films are ubiquitous in modern technology and highly useful in materials discovery and design. For achieving optimal extrinsic properties their microstructure needs to be cont…
Tight-binding bond parameters for dimers across the periodic table from density-functional theory
Jan Jenke, Alvin N. Ladines, Thomas Hammerschmidt +2
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table…
BOPcat software package for the construction and testing of tight-binding models and bond-order potentials
Alvin Noe Ladines, Thomas Hammerschmidt, Ralf Drautz
Atomistic models like tight-binding (TB), bond-order potentials (BOP) and classical potentials describe the interatomic interaction in terms of mathematical functions with paramete…
Discovery of -free high-temperature Ti-Ta-X shape memory alloys from first principles calculations
Alberto Ferrari, Alexander Paulsen, Dennis Langenkämper +6
The rapid degradation of the functional properties of many Ti-based alloys is due to the precipitation of the phase. In the conventional high-temperature shape memory alloy Ti-…
Imaging individual solute atoms at crystalline imperfections in metals
Shyam Katnagallu, Leigh T. Stephenson, Isabelle Mouton +11
Directly imaging all atoms constituting a material and, maybe more importantly, crystalline defects that dictate materials' properties, remains a formidable challenge. Here, we pro…
Accelerating spin-space sampling by auxiliary spin-dynamics and temperature-dependent spin-cluster expansion
Ning Wang, Thomas Hammerschmidt, Jutta Rogal +1
Atomistic simulations of thermodynamic properties of magnetic materials rely on an accurate modelling of magnetic interactions and an efficient sampling of the high-dimensional spi…