Xiaoqing Li

I  focus on theoretically describing and understanding composition-structure-property relationships in metallic materials at coarser scales, in particular the micro-scale but also the meso-scale. To bridge/couple the various scales, I have focused on the development and application of theoretical approaches and modelling techniques suitable for the investigation of micro/macro-mechanical properties of metals, such as fracture analysis.  I have been active in connecting atomistic calculations with experimental measurements using multi-physics simulation tools, to develop advanced metallic materials towards desired mechanical properties by exploring the relationship between materials’ properties and structure.

My research is supported by the Swedish Research Council, the Swedish Energy Agency,  the Göran Gustafsson foundation, the Swedish Foundation for Strategic Research, the Åforsk foundation, and the Carl Tryggers Stiftelse foundation.

Publications

(* indicates corresponding author)

Peer-reviewed

D. Lin, ..., X.-Q. Li, ..., Unveiling multiscale plastic deformation in additively manufactured FeCoCrNiMox high-entropy alloys to achieve superior strength-ductility synergy at elevated temperature  accepted at International Journal of Plasticity, 2024 

S. Wei, ....., andX.-Q. Li*, Microstructure and magnetocaloric behavior of GdDyCoAl-based high-entropy metallic glass microwires, accepted at J. Alloys Compd., 2024

J. Hu,X.-Q. Li*, L. V., and S.S.,  Effects of Mg and Al doping on the desorption energetics and electronic structure of a Ti-V-Zr-Nb alloy hydride, accepted at Acta Mater., 2024

B. Qian,X.-Q. Li, Y Wang, J. Hou, J. Liu, S. Zou, F. An, W. Lu, An ultra-low modulus of ductile Ti-Zr-Hf-Ta biomedical high-entropy alloys achieved by deformation induced martensitic transformation/twinning/amorphization, Advanced Materials, 36 (2024) 2310926

N. Fortunato,X.-Q. Li,....., High-throughput design of all-d-metal Heusler alloys for magnetocaloric applications, accepted at Chemistry of  Materials  (2024)

Q. Chen, J. Mo,X.-Q. Li*,X. Xu, A revisit to the role of Mo in an MP35N superalloy: an experimental and theoretical study,  Journal of Materials Science & Technology (2023)

X.-Q. Li*,Phase stability and micro-mechanical properties of TiZrHf-based refractory high-entropy alloys: A first-principles study, accepted at Phys. Rev. Mater. (2023)

Shijie Wei,...,X.-Q. Li*,  Rare Metals , 43 (2024) 1234

O. Temesi,...X.-Q. Li,...,Estimation of Shear Modulus and Hardness of High-Entropy Alloys Made from Early Transition Metals Based on Bonding Parameters, Materials (2023)

J.-T. Hu,...X.-Q. Li*,..., Effects of NH4+ doping on the hydrogen storage properties of metal hydrides, International Journal of Hydrogen Energy (2023)

 J. Mo,...,X.-Q. Li,Local lattice distortions, phase stability, and mechanical properties of NbMoTaWHfx alloys: a combined theoretical and experimental study, Computational Materials Science 217,111891 (2023)

W.-W. Xu,...X.-Q. Li*,..., Atomic origins of the plastic deformation micro-mechanisms of γ/γ’ FeCoNiAlTi high-entropy alloys, International Journal of Plasticity (2022)

D. Wei,...X.-Q. Li,..., Si-addition contributes to overcoming the strength-ductility trade-off in high entropy alloys, International Journal of Plasticity (2022)

T. Zhang , D. Wei , E. Lu , W. Wang , K. Wang,X.-Q. Li , L. C. Zhang , H. Kato , W.  Lu , L. Wang, Microstructure evolution and deformation mechanism of α+β dual-phase Ti-xNb-yTa-2Zr alloys with high performance,  Journal of Materials Science & Technology (2022)

X.-J. Li, S. Schönecker,X.-Q. Li*,W. Li, X.  Liang,  L. Vitos,  First-principles calculations of the cleavage energy in random solid solutions: a case study for TiZrNbHf high-entropy alloy, Computational Materials Science (2022)

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

J. Hu,...,X.-Q. Li*,… ,The Origin of Anomalous Hydrogen Occupation in High Entropy Alloys,  J. Mater. Chem. A (2022)

 J. Mo, Y. Wan, X. Wang, Z. Zhang,X.-Q. Li, B. Shen, X. Liang, First-principle prediction of structural and mechanical properties in NbMoTaWRex refractory high-entropy alloys with experimental validation,  Rare Metals  (2022)

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

H. Huang, X. Wang, J. Shi, H. Huang, Y. Zhao, H. Xu, P. Zhang, Z. Long, B. Bai, T. Fao, C. Ma, F. Li, D. Meng,X.-Q. Li*, S. Schönecker, and L. Vitos, Material informatics for uranium-bearing equiatomic disordered solid solution alloys,  Mater. Today Commun. 29 (2021) 102960

R. Lizarraga, X. J. Li, D. Wei, L. Vitos, andX.-Q. Li*,The effect of Si and Ge on the elastic properties and plastic deformation modes in high- and medium-entropy alloys, APL, 119(2021)141904

 S. Schönecker,  Wei Li,  L. Vitos, andX.-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. Mater. 5 (2021) 075004

G. Zhao,X.-Q. Li *, and N. Petrinic, Materials information and mechanical response of TRIP/TWIP Ti alloys,npj Computational Materials  7 (2021) 91

Q. Cheng, X.D. Xu, P. Xie, L.L.Han, J.Y. He,X.Q. Li, J. Zhang, Z.T. Li, Y.P.Li, B. Liu, Y. Liu, T.G. Nieh, M.W Chen and J.H. Chen. Unveiling anneal hardening in dilute Al-doped AlxCoCrFeMnNi (x=0, 0.1) high-entropy alloys,  Journal of Materials Science &Technology 91 (2021) 270.

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

Z. Yang, C. Dai, J. Sun, S. Lu, W. Li, X. Li,X-Q. Li, L. Vitos, Theoretically exploring covalent bonding effect on deformability of B2/β Ti(AlxNb1-x) phase. Comp. Mater. Sci. 194 (2021)110469.

 Y. Yang, W. Mu,X.-Q. Li, H. Jiang, M. Wang, Z. Mi, X. Mao. Effects of strain rate on austenite stability and mechanical properties in a 5Mn steel.  accepted at Journal of iron and steel international, 2021.

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.  198 (2021) 109282

Unveiling segregation-induced evolution in phase constitution of Cu-containing high-entropy alloys, Q. Yu, W. W. Xu, C. Cui, X. G. Gong, W. Li, L. J. Chen,X.-Q. Li *, and L. Vitos,   J. Alloys Compd. 843 (2020) 156109

Solid solution softening in a Al0.1CoCrFeMnNi high-entropy alloy, Q. Cheng, X. D. Xu,X.-Q. Li *,Y.P. Li, T.G. Nieh, and M.W. Chen,  Scripta Mater. 186, 63 (2020)

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

Micro-mechanical properties of new alternative binders for cemented carbides: CoCrFeNiWx high-entropy alloys,X.-Q. Li*,D. Wei, L. Vitos, R. Lizárraga,   J. Alloys Compd. 820, 153141 (2020)

An as-cast high-entropy alloy with remarkable mechanical properties strengthened by nanometer precipitates, G. Qin, R. Chen, P. K. Liaw, Y. Gao, L. Wang, Y. Su, J. Guo, andX.-Q. Li,  Nanoscale 12, 3965 (2020)

Development of Strong and Ductile Metastable Face-Centered Cubic Single-Phase High-Entropy Alloys, D. Wei,X.-Q. Li*, S. Schönecker, J. Jiang, W. Heng, W.-M. Choi, B.-J. Lee, H. S. Kim, A. Chiba, H. Kato, Acta Mater, 181, 318-330 (2019)

 A novel face-centered-cubic high-entropy alloy strengthened by nanoscale precipitates. G. Qin, R. Chen, P. K. Liaw, Y. Gao,X.-Q. Li, H. Zheng, L. Wang, Y. Su, J. Guo, H. Fu. ,Scr. Mater. 172 51-55 (2019) .

Novel Co-rich high performance twinning-induced plasticity (TWIP) and transformation-induced plasticity (TRIP) high-entropy alloys, D. Wei,X.-Q. Li *, J. Jiang, W. Heng, Y. Koizumi, W. M. Choi, B. J. Lee, H. S. Kim, H. Kato, and A. Chiba, Scr. Mater. 165, 39-43 (2019)

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

Thermo-mechanical properties of Ni-Mo solid solutions: A first-principles study, W. Zhao, W. Li,X.-Q. Li,S. Gong, L. Vitos, and Z. Sun, Comput. Mater. Sci. 158, 140-148 (2019)

Elastic properties of 4d transition metal alloys: Values and trends,N. Al-Zoubi, S. Schönecker,X.-Q. Li,W. Li, B. Johansson, and L. Vitos, Comput. Mater. Sci. 159, 273-280 (2019)

First-principles study of the third-order elastic constants and related anharmonic properties in refractory high-entropy alloys, X.-Q. Li *,Acta Mater.,142, 29-36 (2018)

First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys,X.-Q. Li *,D. L. Irving, and L. Vitos, , Sci. Rep. 8, 11196 (2018)

Novel Co-rich high entropy alloys with superior tensile properties, D. Wei,X.-Q. Li *, W. Heng, Y. Koizumi, F. He, W. Choi, B. Lee, H. Kim, H. Kato, and Akihiko Chiba, Mater. Res. Lett., 7 82-88 (2018)

Third-order elastic constants and anharmonic properties of three fcc high-entropy
alloys from first-principles ,X.-Q. Li *J. Alloys Compd. 764, 906(2018)

Twinning in metastable high-entropy alloys, S. Huang,  H. Huang, W. Li, D. Kim, S. Lu,X.-Q. Li,  E. Holmström, S. K.  Kwon, and L. VitosNature Communications9, 2381 (2018)

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

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

Critical stress for twinning nucleation in CrCoNi-based medium and high entropy
alloys, H. Huang,X.-Q. Li, Z.-H. Dong, W. Li, S. Huang, D.-Q. Meng, X.-C. Lai, T.-W. Liu,
S.-F Zhu, L. Vitos,Acta Mater. 149, 388-396 (2018)

Understanding the mechanical properties of reduced activation steels, X. Li,X.-Q. Li *, S. Schönecker, R. Li, J. Zhao, B. Johansson, and L. Vitos,Mater. Des. 146, 260-272 (2018)

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

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

Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle, S. Huang,X.-Q. Li *, H. Huang, E. Holmström, and L. Vitos, Mater. Chem. Phys., 1 (2017)

Improved Finnis-Sinclair potential for vanadium-rich V-Ti-Cr ternary alloys, Jie Fu ,X.-Q. Li*, B. Johansson, J. Zhao, J. Alloys Compd. 705, 369 (2017)

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

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

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

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

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

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

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

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

 Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys,X.-Q. Li *, S. Schönecker, J. Zhao, and L. Vitos,  Phys. Rev. B 90, 024201 (2014)

 Anomalous elastic hardening in Fe-Co alloys at high temperature, H. Zhang,X.-Q. Li, S. Schönecker, H. Jesperson, B. Johansson, and L. Vitos, Phys. Rev. B 89, 184107 (2014)

Disorder-induced antiferromagnetic order in hexagonal FeMnP0.75Si0.25 alloy, G. Li, W. Li, S. Schönecker,X.-Q. Li, E. K. Delczeg-Czirjak, O. Eriksson, B. Johansson, and L.
Vitos, Appl. Phys. Lett. 105, 262405 (2014)

Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: A first-principles study, N. Al-Zoubi,X.-Q. Li, S. Schönecker, B. Johansson, and L. Vitos, Phys. Scrip. 89, 125702 (2014)

Ideal strength of random alloys from first principles,X.-Q. Li *, S. Schönecker, J.  Zhao, B. Johansson, and L. Vitos, Phys. Rev. B 87, 214203 (2013)

First-principles study of the behavior of O, N and C impurities in vanadium solids, R. Li, P. Zhang,X.-Q. Li, C. Zhang, and J. Zhao, J. Nucl. Mater. 435, 71 (2013)

Elastic properties of vanadium-based alloys from first-principles theory,X.-Q. Li *, H. Zhang, S. Lu, W. Li, J. Zhao, B. Johansson, and L. Vitos, Phys. Rev. B 86, 014105 (2012)

Mechanical properties of bcc Fe-Cr alloys by first-principles simulations,X.-Q. Li, J. Zhao, and J. Xu, Front. Phys. 7, 360 (2012)

Improved Finnis-Sinclair potential for bcc Vanadium crystal,X.-Q. Li and J. Zhao, Comput. Mater. Sci. 53, 101 (2012)

First-principles study of the binary Ni60Ta40 metallic glass: The atomic structure and elastic properties, H. Tian, L. Liu, Y. Wang,X.-Q. Li, C. Zhang, J. Zhao, C. Dong, and B. Wen, J. Non-Cryst. Solids 358,1730 (2012)

Mechanical properties and defective effects of 316LN stainless steel by first-principles simulations,X.-Q. Li,J. Zhao, J. Xu, and X. Liu, J. Mater. Sci. Technol. 27, 1029 (2011)

Mapping distributions of mechanical properties and formation ability on the ternary B-C-N phase diagram,  X. Jiang, C. Zhuang,X.-Q. Li, L. Sai, J. Zhao, and X. Jiang, Diam. Relat. Mater. 20, 891 (2011)

Fluctuations of tensile strength and hardness of c-BC2N crystals induced by disordered-ordered atomic configurations, C. Zhuang,X.-Q. Li, J. Zhao, H. Abu Samra, and X. Jiang, J. Phys.: Condens. Matter. 23, 465401 (2011)

Mechanical properties and defective effects of bcc V-4Cr-4Ti and V-5Cr-5Ti alloys by first-principles simulations,X.-Q. Li, C. Zhang, J. Zhao, and B. Johansson, Comput. Mater. Sci. 50, 2727 (2011)

Stability and mechanical properties of BCx crystals: the role of B-B bonds and boron concentration, C. Zhuang,X.-Q. Li, J. Zhao, L. Liu, and X. Jiang, J. Phys.: Condens. Matter. 22, 215401 (2010)

Outreach

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

Thesis

X. Li, Ph.D. thesis, Royal Institute of Technology (KTH), Sweden, 2015
http://www.diva-portal.org/smash/record.jsf?pid=diva2%3A821700&dswid=-7510