360 citations · 854 across the 38 of their papers we have counts for
38 papers
Computing binary alloy phase diagrams with explicit configurational and vibrational entropy
Sarath Menon, Marvin Poul, Tilmann Hickel +2
Phase stability in multicomponent solid solutions depends on configurational entropy beyond the ideal mixing limit, but capturing it together with vibrational entropy within the sa…
Grain boundary segregation of light elements and their effects on cohesion in ferritic steels
Han Lin Mai, Xiang-Yuan Cui, Tilmann Hickel +2
Light elements play an important role in influencing the macroscale properties of engineering alloys through grain boundary (GB) segregation phenomena. However, the scarcity and sc…
Fully Compensated Lines in Ferrimagnets
Qais Ali, Anna Grünebohm, Halil Ibrahim Sözen +3
We generalize the classic Néel diagram and identify another type of ferrimagnetic phase that remains fully magnetically compensated below the Curie temperature, forming a continuou…
A Python workflow definition for computational materials design
Jan Janssen, Janine George, Julian Geiger +8
Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and repr…
A high-throughput ab initio study of elemental segregation and cohesion at ferritic-iron grain boundaries
Han Lin Mai, Xiang-Yuan Cui, Tilmann Hickel +2
Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behavior by affecting cohesion. In this study, we present an ab initio high…
Dissecting physics of carbon ordering in bcc iron
Sam Waseda, Tilmann Hickel, Julien Morthomas +3
Zener ordering is a phenomenon that octahedral interstitial atoms such as carbon occupy the same sublattice inside bcc matrix such as iron. The original formulation relies on a mea…