37 citations · 86 across the 8 of their papers we have counts for
9 papers
A machine learning framework for quantifying chemical segregation and microstructural features in atom probe tomography data
Alaukik Saxena, Nikita Polin, Navyanth Kusampudi +7
Atom probe tomography (APT) is ideally suited to characterize and understand the interplay of chemical segregation and microstructure in modern multicomponent materials. Yet, the q…
Constructing phase diagrams for defects by correlated atomic-scale characterization
Xuyang Zhou, Prince Mathews, Benjamin Berkels +10
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been system…
Machine learning-enabled high-entropy alloy discovery
Ziyuan Rao, PoYen Tung, Ruiwen Xie +14
High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those wit…
Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells
Eduardo Mendive-Tapia, Jörg Neugebauer, Tilmann Hickel
We present a first-principles approach for the computation of the magnetic Gibbs free energy of materials using magnetically constrained supercell calculations. Our approach is bas…
Understanding alkali contamination in colloidal nanomaterials to unlock grain boundary impurity engineering
Se-Ho Kim, Su-Hyun Yoo, Poulami Chakraborty +10
Metal nano-aerogels combine a large surface area, a high structural stability, and a high catalytic activity towards a variety of chemical reactions. The performance of such nanost…
Ab initio investigations of point and complex defect structures in B2-FeAl
Halil İbrahim Sözen, Tilmann Hickel, Jörg Neugebauer
In this work we have studied the defect structure and corresponding defect concentration investigations through the theoretical, experimental and computational works on B2-type Fe-…
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…
From wetting to melting along grain boundaries using phase field and sharp interface methods
V. Sai Pavan Kumar Bhogireddy, C. Hüter, J. Neugebauer +3
We investigate the ability of a multi-order parameter phase field model with obstacle potentials to describe grain boundary premelting in equilibrium situations. In agreement with…
Ab initio study of pressure stabilised NiTi allotropes: pressure-induced transformations and hysteresis loops
David Holec, Martin Friák, Antonín Dlouhý +1
Changes in stoichiometric NiTi allotropes induced by hydrostatic pressure have been studied employing density functional theory. By modelling the pressure-induced transitions in a…