79 citations · 239 across the 12 of their papers we have counts for
12 papers
A Combined DFT and MD Study on Interface Stability in Ferrite-Cementite Systems
Pablo Canca, Chu-Chun Fu, Christophe J. Ortiz +1
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extrem…
Magnetochemical effects on phase stability and vacancy formation in fcc Fe-Ni alloys
Kangming Li, Chu-Chun Fu, Maylise Nastar +2
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interact…
Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model
Alexis Front, Georg Förster, Van-Truong Tran +4
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic po…
Effects of magnetic excitations and transitions on vacancy formation: cases of fcc Fe and Ni compared to bcc Fe
Kangming Li, Chu-Chun Fu, Anton Schneider
Vacancy is one of the most frequent defects in metals. We study the impacts of magnetism on vacancy formation properties in fcc Ni, and in bcc and fcc Fe, via density functional th…
Ab-initio based models for temperature-dependent magneto-chemical interplay in bcc Fe-Mn alloys
Anton Schneider, Chu-Chun Fu, Osamu Waseda +2
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due…
Atomic diffusion in alpha-iron across the Curie point: an effcient and transferable ab-initio-based modelling approach
Anton Schneider, Chu Chun Fu, Frederic Soisson +1
An accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal magnetic excitations and magnetic transitions. We propose an effcient approach to address thes…