From the 1 of 5 linked papers with an AI index.
5 papers
Computing binary alloy phase diagrams with explicit configurational and vibrational entropy
Sarath Menon, Marvin Poul, Tilmann Hickel +2
The paper introduces a combined non‑equilibrium thermodynamic integration, Monte Carlo identity exchange, and molecular dynamics approach to compute binary alloy phase diagrams tha…
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…
Altermagnetic-Like Behavior and Enhanced Coercivity in Ferrimagnets at a Critical Point of an Extended Néel-Diagram
Qais Ali, Anna Grünebohm, Halil Ibrahim Sözen +3
We generalize the classic Néel diagram for ferrimagnets within a mean-field framework and reveal a critical point at which full magnetic compensation is maintained below the Curie…
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…