108 citations · 866 across the 47 of their papers we have counts for
8 papers · 2 filters
Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches
Ruihuan Li, Song Lu, Dongyoo Kim +4
The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE…
First-Principles prediction of the deformation modes in austenitic Fe-Cr-Ni alloys
Wei Li, Song Lu, Dongyoo Kim +3
First-principles alloy theory is used to establish the -surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SF…
Effect of interstitial-driven lattice expansion on the stacking fault energy in austenitic steels
Song Lu, Wei Li, Se Kyun Kwon +4
Interstitials (carbon and nitrogen) are crucial alloying elements for optimizing the mechanical performance of the twinning-induced plasticity (TWIP) steels in terms of the stackin…
Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe
Guisheng Wang, Stephan Schönecker, Staffan Hertzman +4
First-principles alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to study the mechanical prop…
Segregation, precipitation, and α-α' phase separation in Fe-Cr alloys: a multi-scale modelling approach
A. Kuronen, M. H. Heinonen, S. Granroth +10
Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy…
Transmission through correlated CuCoCu heterostructures
L. Chioncel, C. Morari, A. Östlin +7
The effects of local electronic interactions and finite temperatures upon the transmission across the CuCoCu metallic heterostructure are studied in a combined density func…