Stephan Schönecker

I pursue research in the field of computational materials science centered around the theory of electronic structure, which is the key to understanding properties of materials at their most fundamental level. As a theorist, I deal with the development and application of theoretical and modeling techniques suitable for the study of complex materials. My research areas concern bulk and interfacial properties of multicomponent metallic alloys, strain engineering in thin metallic films, surfaces and defects in solids, the ab initio treatment of magnetism, lattice vibrations, and superconductivity with applications in materials science, energy, and nanotechnology. Materials I have studied span a wide range from stainless steels, high-entropy alloys, magnetic and magnetocaloric materials, transition metals, to actinides. The general objectives of my research activities are to achieve an improved and more accurate description of existing materials, the prediction of new materials with novel properties, and the understanding of the underlying fundamental physical phenomena.

Stephan was appointed "docent" in Computational Materials Design (beräkningsbaserad materialdesign) in February 2017.

Positions of trust:

• Lokalt skyddsombud since October 2021
• Saco-S styrelseledamot since March 2022

Publications

Most recent publications (>2015 -now):

S. Wei, A. Dahlström, H. Shen, L. Zhang,S. Schönecker, L. Vitos, J. Sun, X.-Q. Li, Microstructure and magnetocaloric behavior of GdDyCoAl-based high-entropy metallic glass microwires, J. Alloy Compd. 1006 (2024) 176308

J. Hu, X.-Q. Li., L. Vitos,S. Schönecker, Effects of Mg and Al doping on the desorption energetics and electronic structure of a Ti-V-Zr-Nb alloy hydride, Acta Mater. 277 (2024) 120198

N. Fortunato, X.-Q. Li,S. Schönecker, R. Xie, A. Taubel, F. Scheibel, I. Opahle, O. Gutfleisch, H. Zhang, High-throughput design of all-d-metal Heusler alloys for magnetocaloric applications, Chem. Mater. 36 (2024) 6765.

E. Dastanpour, S. Huang, V. Ström, L.K. Varga, L. Vitos,S Schönecker, An assessment of the Al50 Cr21−x Mn17+x Co12 (x = 0, 4, 8) high-entropy alloys for magnetocaloric refrigeration application, J. Alloy Compd. 984 (2024) 173977

S. Huang, E. Dastanpour,S. Schönecker, V. Ström, G. Chai, L. F. Kiss, L. K. Varga, H. Jin, O. Eriksson, and L. Vitos, Combinatorial design of partial ordered Al–Cr–Mn–Co medium-entropy alloys for room temperature magnetic refrigeration applications, Appl. Phys. Lett. 123 (2023) 044103

E. Dastanpour, S. Huang, Z. Dong,S. Schönecker, V. Ström, O. Eriksson, L. K. Varga, and L. Vitos, Investigation of the metastable spinodally decomposed magnetic CrFe-rich phase in Al doped CrFeCoNi alloy, J Alloy Comp. 939 (2023) 168794

J. Mo, X. Liang, B. Shen, Y. Wan, H. Mao, Z. Zhang, W. Li,S. Schönecker, L. Vitos, and X.-Q. Li, Local lattice distortions, phase stability, and mechanical properties of NbMoTaWHfx alloys: A combined theoretical and experimental study, Comp. Mater. Sci. 217 (2023) 111891

E. Dastanpour, S. Huang,S. Schönecker, H. Mao, V. Ström, O. Eriksson, L. K. Varga, and L. Vitos, On the structural and magnetic properties of Al-rich high entropy alloys: a joint experimental-theoretical study, J. Phys. D: Appl. Phys. 56 (2022) 015003

X-J. Li,S. Schönecker, X-Q. Li, W. Li, X. Liang, and L. Vitos, First-principles calculations of the cleavage energy in random solid solutions: A case study for TiZrNbHf high-entropy alloy, Comp. Mater. Sci. 212 (2022) 111676

X.-J. Li,S. Schönecker, L. Vitos, and X.-Q. Li, Generalized stacking faults energies of face-centered cubic high-entropy alloys: a first-principles study, Intermetallics 145 (2022) 107556

S. Schönecker, X.-J. Li, D. Wei, S. Nozaki, H. Kato, L. Vitos, and X.-Q. Li, Harnessing intrinsic elastic anisotropy and crystallographic texture to achieve low modulus biocompatible refractory high-entropy alloys for orthepedic applications, accepted at Mater. Des. 215 (2022) 110430

H. Huang, ... , X.-Q Li,S. Schönecker, L. Vitos, Material informatics for uranium-bearing equiatomic disordered solid solution alloys, Mater. Today Commun. 29 (2021) 102960

S. Schönecker, W. Li, L. Vitos, and X.-Q. Li, Effect of strain on generalized stacking fault energies and plastic deformation modes in fcc-hcp polymorphic high-entropy alloys: A first-principles investigation, Phys. Rev. Materials 5 (2021) 075004.

C. Wang, S. Schönecker, W. Li, Y. Yang, Q.-M. Hu. and L. Vitos, Twinning pathways in Fe and Fe-Cr alloys from first-principles theory, Acta Mater. 215 (2021) 117094

Z. Dong, W. Li,S. Schönecker, B. Jiang, and L. Vitos, Invariant plastic deformation mechanism in paramagnetic nickel-iron alloys, Proc. Nat. Acad. Sci. U.S.A. 118 (2021) e2023181118

G. Qin, R. Chen, H. Mao, Y. Yan, X.-J. Li, S. Schönecker, L. Vitos​, and X.-Q. Li, Experimental and theoretical investigations on the phase stability and mechanical properties of Cr7Mn25Co9Ni23Cu36 high-entropy alloy, Acta Mater 208  (2021) 116763

X.-J. Li, S. Schönecker, X.-Q. Li, J. Zhao, and L. Vitos, The influence of temperature on the elastic properties of body-centered cubic reduced activation steels, Mater. Des. 197 (2021) 109282

X.-Q. Li, W. Li, D. L. Irving, L. K. Varga, L. Vitos, and S. Schönecker, Ductile and brittle crack-tip response in equimolar refractory high-entropy alloys, Acta Mater. 189 (2020) 174.

Y. Yang, S. Schönecker, W. Li, C. Wang, S. Huang, J. Zhao, and L. Vitos, First-principles study of the\(\Sigma\)3(112) grain boundary in Fe-rich Fe-Cr alloys, Scr. Mater. 181 (2020) 140.

Y.-W.Choi, Z. Dong, W. Li, S. Schönecker, H. Kim, S.-K. Kwon, and L. Vitos, Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys, Mater. Des. 187 (2020) 108392.

D. Wei, X.Q. Li,S. Schönecker, J. Jiang, W. Heng, W.-M. Choi, B.-J. Lee, H. S. Kim, A. Chiba, and H. Kato, Development of Strong and Ductile Metastable Face-Centered Cubic Single-Phase High-Entropy Alloys, Acta Mater. 181 (2019) 318.

Z. Dong,S. Schönecker, D. Chen, W. Li, S. Lu, L. Vitos, Influence of Mn content on the intrinsic energy barriers of paramagnetic FeMn alloys from longitudinal spin fluctuation theory, Int. J. Plast 119 (2019) 123.

R. Khasanov, M. M. Radonjić, H. Luetkens, E. Morenzoni, G. Simutis,S. Schönecker, W. H. Appelt, A. Östlin, L. Chioncel, A. Amato, On the superconducting nature of the Bi-II phase of elemental Bismuth, Phys. Rev. B 99 (2019) 174506.

X.-J. Li,S. Schönecker, X.-Q. Li, S. Hao, J. Zhao, B. Johansson, and L. Vitos, First-principles study of crystal-face specificity in surface properties of Fe-rich, Fe-Cr alloys, Phys. Rev. Materials 3 (2019) 034401

N. Al-Zoubi ,S. Schönecker , X.-Q. Li , W. Li , B. Johansson, and L Vitos, Elastic properties of 4d transition metal alloys: Values and trends, Comp. Mater. Sci. 159 (2019) 273

R. Khasanov, H. Luetkens, E. Morenzoni, G. Simutis,S. Schönecker, A. Östlin, L. Chioncel, and A. Amato, Superconductivity of Bi-III phase of elemental Bismuth: insights from Muon-Spin Rotation and Density Functional Theory, Phys. Rev. B 98 (2018) 140504(R)

Z. Dong,S. Schönecker, W. Li, D. Chen, and L. Vitos, Thermal spin fluctuations in CoCrFeMnNi high entropy alloy, Sci. Rep. 8 (2018) 12211

S. Schönecker, X.-Q. Li, M. Richter, and L. Vitos, Lattice dynamics and metastability of fcc metals in the hcp structure and the crucial role of spin-orbit coupling in platinum, Phys. Rev. B 97 (2018) 224305

Z. Dong,S. Schönecker, W. Li, S. K. Kwon, and L. Vitos, Plastic deformation modes in paramagnetic γ-Fe from longitudinal spin fluctuation theory, Int. J. Plast. 109 (2018) 42

J.-Y. Lee, M.P.J. Punkkinen,S. Schönecker, Z. Nabi, K. Kádas, V. Zólyomi, Y.M. Koo, Q.-M. Hu, R. Ahuja, B. Johansson, J. Kollár, L. Vitos, and S.K. Kwon, The surface energy and stress of metals, Surf. Sci. 674 (2018) 51

X.-Q. Li, S. Schönecker, W. Li, L. K. Varga, D. L. Irving, and L. Vitos, Tensile and shear loading of four fcc high-entropy alloys: a first-principles study, Phys. Rev. B 97 (2018) 094102

X.-J. Li, X.-Q. Li,S. Schönecker, R.-H. Li, J.-J. Zhao, B. Johansson, L. Vitos, Understanding the mechanical properties of reduced activation steels, Mater. & Des. 146 (2018) 260

Z. Dong,S. Schönecker, D. Chen, W. Li, M. Long, and, L. Vitos, Elastic properties of paramagnetic austenitic steel at finite temperature: Longitudinal spin fluctuations in multicomponent alloys, Phys. Rev. B 96 (2017) 174415

A. U. B. Wolter, L. T. Corredor, L. Janssen, K. Nenkov,S. Schönecker, S.-H. Do, K.-Y. Choi, R. Albrecht, J. Hunger, T.Doert, M. Vojta, B. Büchner, Field-induced quantum criticality in the Kiteav system \alpha-RuCl_3, Phys. Rev. B 96 (2017) 041405(R)

X.-Q. Li andS. Schönecker, First-principles prediction of the stacking fault energy of gold at finite temperature, Acta Mater. 135 (2017) 88

Z. Dong, W. Li, D. Chen,S. Schönecker, M. Long, and L. Vitos, Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe, Phys. Rev. B 95 (2017) 054426

N. Al-Zoubi,S. Schönecker, B. Johansson, and L. Vitos, Assessing the exact muffin-tin orbitals method for the Bain path of metals, Phil. Mag. 97 (2017) 1243

X.-Q. Li,S. Schönecker, J.-J. Zhao, L. Vitos, B. Johansson, Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations, Phys. Rev. B 95 (2017) 024203

Selected forPRB Kaleidoscope January 2017

G. Csire,S. Schönecker, B. Ujfalussy, First-principles approach to thin superconducting slabs and heterostructures, Phys. Rev. B 94 (2016) 140502(R)

S. Schönecker, X.-Q. Li, B. Johansson, and L. Vitos, Long-range order effects on Curie temperature and adiabatic spin-wave dynamics in strained Fe-Co alloy films, Phys. Rev. B 94 (2016) 064410

R.-H. Li, S. Lu, D.-Y. Kim,S. Schönecker, J.-J. Zhao, and L. Vitos, Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches, J. Phys. Cond. Matter 28 (2016) 395001

X.-J. Li,S. Schönecker, R.-H. Li, X.-Q. Li,Y.-Y. Wang, J.-J. Zhao, B. Johansson, and L, Vitos, Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W, J. Phys. Cond. Matter 28 (2016) 295501

See accompanying (editor selected)LabTalk

S. Huang, W. Li, X.-Q. Li,S. Schönecker, L. Bergqvist, E. Holmström, L. Károly Varga, and L. Vitos, Mechanism of magnetic transition in FeCrCoNi-based high entropy alloys, Mater. Des. 103 (2016) 71

X.-Q. Li,S. Schönecker, J.-J. Zhao B. Johansson, and L. Vitos, Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron, J. Alloys Compd. 676 (2016) 565

Z.-H. Dong, W. Li,S. Schönecker, S. Lu, D. Chen, L. Vitos, Thermal spin fluctuation effect on the elastic constants of paramagnetic Fe from first-principles, Phys. Rev. B 92 (2015) 224420

S. Schönecker, X.-Q. Li, B. Johansson, S. Kwon, and L. Vitos, Thermal surface free energy and stress of iron, Sci. Rep. 5 (2015) 14860

S. Schönecker, X.-Q. Li, K. Koepernik, B. Johansson, L. Vitos, M. Richter, Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory, RSC Adv. 5 (2015) 69

X.-Q. Li,S. Schönecker, E. Simon, L. Bergqvist, H.-L. Zhang, L. Szunyogh, J.-J. Zhao, B. Johansson, and L. Vitos, Tensile strain-induced softening of iron at high temperature, Sci. Rep. 5 (2015) 16654

X.-Q. Li, F.-Y. Tian,S. Schönecker, J.-J. Zhao, and L. Vitos, Ab initio-predicted mechanical performance of refractory high-entropy alloys, Sci. Rep. 5 (2015) 12334

S. Schönecker, M. Richter, K. Koepernik, and H. Eschrig, Prediction of first-order martensitic transitions in strained epitaxial films, New J. Phys. 17 (2015) 023005

G.-S. Wang,S. Schönecker, S. Hertzman, Q.-M. Hu, B. Johansson, S. Kwon, and L. Vitos, Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn doped ferromagnetic Fe, Phys. Rev. B 91 (2015) 224203

Outreach

S. Schönecker, together with X.-Q. Li and L. Vitos, From Quantum to Smithy, Pan European Networks: Science & Technology 21 (2016) 64