109 citations · 245 across the 6 of their papers we have counts for
6 papers
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…
Surface parameters of ferritic iron-rich Fe-Cr alloy
Stephan Schönecker, Se Kyun Kwon, Börje Johansson +1
Using first-principles density functional theory in the implementation of the exact muffin-tin orbitals method and the coherent potential approximation, we studied the surface ener…
Electronic structures of antiperovskite superconductors: MgXNi (X=B,C,N)
J. H. Shim, B. I. Min
We have investigated electronic structures of a newly discovered antiperovskite superconductor MgCNi and related compounds MgBNi and MgNNi. In MgCNi, a peak of very…