83 citations · 212 across the 9 of their papers we have counts for
9 papers
High-throughput design of all-d-metal Heusler alloys for magnetocaloric applications
Nuno M. Fortunato, Xiaoqing Li, Stephan Schönecker +6
Due to their versatile composition and customizable properties, ABC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent m…
Ductile and brittle crack-tip response in equimolar refractory high-entropy alloys
Xiaoqing Li, Wei Li, Douglas L. Irving +3
Understanding the strengthening and deformation mechanisms in refractory high-entropy alloys (HEAs), proposed as new high-temperature material, is required for improving their typi…
Understanding the mechanical properties of reduced activation steels
Xiaojie Li, Xiaoqing Li, Stephan Schönecker +3
Reduced activation ferritic/martensitic (RAFM) steels are structural materials with potential application in Generation-IV fission and fusion reactors. We use density-functional th…
First-principles prediction of the stacking fault energy of gold at finite temperature
Xiaoqing Li, Stephan Schönecker
The intrinsic stacking fault energy (ISFE) is a material parameter fundamental to the discussion of plastic deformation mechanisms in metals. Here, we scrutinize the temperatur…
Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory
Stephan Schönecker, Xiaoqing Li, Klaus Koepernik +3
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), includi…
Tensile strain-induced softening of iron at high temperature
Xiaoqing Li, Stephan Schönecker, Eszter Simon +6
In weakly ferromagnetic materials, already small changes in the atomic configuration triggered by temperature or chemistry can alter the magnetic interactions responsible for the n…
Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys
Xiaoqing Li, Stephan Schönecker, Jijun Zhao +2
Within the same failure mode, iron has the lowest ideal tensile strength among the transition metals crystallizing in the body-centered cubic structure. Here, we demonstrate that t…
Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron
Xiaoqing Li, Stephan Schönecker, Jijun Zhao +2
Using \emph{ab initio} alloy theory formulated within the exact muffin-tin orbitals theory in combination with the coherent potential approximation, we investigate the ideal tensil…
Ideal strength of random alloys from first-principles theory
Xiaoqing Li, Stephan Schönecker, Jijun Zhao +2
The all-electron exact muffin-tin orbitals method in combination with the coherent-potential appproximation has been employed to investigate the ideal tensile strengths of elementa…