3 papers
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2017
Near-perfect spin filtering and negative differential resistance in an Fe(II)S complex
Sherif Abdulkader Tawfik, Leigh Weston, X. Y. Cui +2
Density functional theory and nonequilibrium Green's function calculations have been used to explore spin-resolved transport through the high-spin state of an iron(II)sulfur single…