Kinetic Monte Carlo Simulations
of Solute Clustering During Quenching and Aging of Al-Mg-Zn Alloys
Z. Xi, M. Zhang, L. Hector, Jr., A. Misra, L. Qi, accepted by Acta Materialia (2024)
Atomistic Simulations and Machine Learning of Solute Grain Boundary Segregation in Mg Alloys at Finite Temperatures
V. Menon, S. Das, V. Gavini, L. Qi, Acta Materialia, 264 (2024) 119515
Stability and Growth Kinetics of {112} Twin Embryos in β Ti Alloys
G. Chen, D. Li, Y.F. Zheng, L. Qi, Acta Materialia, 263 (2024) 119520
Thermodynamic, Kinetic and Mechanical Modeling to Evaluate CO2-induced Corrosion
via Oxidation and Carburization in Fe, Ni Alloys
A. Sundar, A. Feinauer, B. Kinzer, J. Petrasch, L. Qi, R.B. Chandran, Corrosion Science, 229 (2024) 11850
Native Intercalant Order in TaS2 Achieved Through in situ Thermal Heating
N. Agarwal, S. Sung, J. Schwartz, N. Schnitzer, Z. Xi, J. Hung, I. Baggari, L. Kourkoutis, L. Qi, A. Van der Ven, R. Hovden,
Microscopy and Microanalysis 29 (Supplement_1) (2023) 1583
Mining of lattice distortion, strength, and intrinsic ductility of refractory high entropy alloys
C. Tandoc, Y.J. Hu, L. Qi, P. K. Liaw, npj Computational Materials, 9 (2023) 53
Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys
H. Zheng, L. Fey, X.G. Li, Y.J. Hu, L. Qi, C. Chen, S.Z. Xu, I.J. Beyerlein, S.P. Ong, npj Computational Materials, 9 (2023) 89
Recent advances and future needs in computational approaches for materials discovery and development
K. Thornton, L. Qi, B. P. Uberuaga, A. Van der Ven, MRS Communications, 12 (2022) 989
Automated hierarchical screening of refractory multicomponent alloys with high intrinsic ductility and surface passivation potency
A. Sundar, D. Ferron,Y. Hu, L. Qi, MRS Communications, 12 (2022) 1086
Data available on Materials Commons
High temperature stability and transport characteristics of hydrogen in alumina via multiscale computation
A. Sundar, J. Yu, L. Qi, M. Cinbiz, International Journal of Hydrogen Energy, 47 (2022) 32345
Formation of I1 stacking fault by deformation defect evolution from grain boundaries in Mg
Y. Hu, V. Menon, L. Qi, Journal of Magnesium and Alloys, 10 (2022) 2717-2729
Mechanism of local lattice distortion effects on vacancy migration barriers in fcc alloys
Z. Xi, M. Zhang, L. Hector, Jr., A. Misra, L. Qi, Physical Review Materials, 6 (2022) 073601
Enhanced mobility of cations and anions in the redox state: The polaronium mechanism
Y. Dong, L. Qi, J. Li, I. Chen, Acta Materialia, 232 (2022) 117941
In situ transmission electron microscopy investigation of nucleation of GP zones under natural aging in Al-Zn-Mg alloy
A. Chatterjee, L. Qi, A. Misra,
Scripta Materialia, 207 (2022) 114319
Effect of Stacking Orientation on the Electronic and Optical Properties of Polar 2D III-Nitride Bilayers
N. Sanders, M. Zhang, K. Mengle, L. Qi, E. Kioupakis,
The Journal of Physical Chemistry C, 125 (2021) 16837-16842
Thermodynamic non-ideality and disorder heterogeneity in actinide silicate solid solutions,
J. Marcial, Y. Zhang , X. Zhao, H. Xu, A. Mesbah, E.T. Nienhuis, S. Szenknect, J.C. Neuefeind, J. Lin, L. Qi, A.A. Migdisov, R.C. Ewing, N. Dacheux, J.S. McCloy, and X. Guo,
npj Materials Degradation, 5 (2021) 34
Screening of generalized stacking fault
energies, surface energies and intrinsic ductile potency of refractory multicomponent
alloys,
Y.J. Hu, A. Sundar, S. Ogata and L. Qi, Acta Materialia, 210 (2021) 116800
Data available on Materials Commons
Substitutional adsorptions of chloride at grain boundary sites on hydroxylated alumina surfaces initialize localized corrosion,
A. Sundar, G. Chen and L. Qi,
npj Materials Degradation, 5 (2021) 18
Stability of native point defects in α-Al2O3
under electrochemical conditionss,
A. Sundar and L. Qi, J. Appl. Electrochem. 51, 639-651 (2021)
Twin
nucleation from a single <c+a> dislocation in hexagonal close-packed crystals,
L. Jiang,
V.
R Radmilovic, J. Sabisch, L. Qi, A. M. Minor, D. C.
Chrzan, and M. Asta, Acta Materialia 202 (2021) 35-41
Dislocation cross-slip in precipitation
hardened Mg-Nd alloys,
J. Huang, C. Yang, J. E. Allison, L. Qi, and A. Misra, Journal of
Alloys and Compounds 859 (2020) 157858
Irradiation-Induced Extremes Create
Hierarchical Face-Body-Centered-Cubic Phases in Nanostructured High Entropy Alloys,
L.
Jiang, Y. J. Hu, K. Sun, P. Xiu, M. Song, Y. Zhang, W. L. Boldman, M. L. Crespillo, P. D. Rack, L. Qi,
W. J. Weber, and L. Wang, Advanced Materials, 32 Issue 39 (2020) 2002652
Grain boundary
structure search by using an evolutionary algorithm with effective mutation methods,
C.
Yang, M. Zhang, L. Qi, Computational Materials Science, 184 (2020) 109812
Predicting densities and elastic
moduli of SiO2-based glasses by machine learning,
Y.J. Hu, G. Zhao, M.F. Zhang, B.
Bin, T. Del Rose, Q. Zhao, Q. Zu, Y. Chen, X. Sun, M. de Jong and L. Qi, npj Computational
Materials, 6 (2020) Article number: 25
Data available on Materials Commons
Mechanisms of GaN quantum dot
formation during nitridation of Ga droplets,
H. Lu, C. Reese, S. Jeon, A. Sundar,
Y. Fan, E. Rizzi, Y. Zhuo, L. Qi, and R. S. Goldman, Appl. Phys. Lett. 116 (2020) 062107
Dislocation pile-ups at β1 precipitate
interfaces in Mg-rare earth (RE) alloys,
J. Huang, C. Yang, L. Qi, J. E. Allison, and A.
Misra, Materials Science and Engineering: A 742 (2019): 278-286.
Local electronic
descriptors for solute-defect interactions in bcc refractory metals,
Y.J. Hu,
G. Zhao, B. Zhang, C.M. Yang, M. Zhang, Z.K. Liu, X.F. Qian and L. Qi, Nature
Communications, 10 (2019) 1-11
Data available on Materials Cloud and Materials
Commons
First-principles
Search for Alloying Elements that Increase Corrosion Resistance of Mg with
Second-Phase Particles of Transition Metal Impurities,
M.F. Zhang, L. G.
Hector, Jr., Y. Guo, M. Liu and L. Qi, Computational Materials Science 165 (2019):
154-166.
Effects
of electronic structures on mechanical properties of transition metals and
alloys,
L. Qi, Computational Materials Science 163 (2019): 11-16.
Disorder in
Mn+1AXn phases at the atomic scale,
C. Wang, T. Yang, C. Tracy,
C. Lu, H. Zhang, Y. Hu, L. Wang, L. Qi, L. Gu, Q. Huang, J. Zhang, J. Wang,
J. Xue, R. Ewing, Y. Wang, Nature Communications, 10 (2019) 722.
Modified
embedded-atom method potential of niobium for studies on mechanical
properties,
C.M. Yang, L. Qi, Computational Materials Science
161 (2019): 351-363.
Tuning
Hydrogen Adsorption On Pure And Doped ZnO (000-1) Surfaces By A
Simple Electron Counting Model,
M.F. Zhang, L. Qi,
Journal of Applied Physics 124 (2018) 155302
PRISMS:
An Integrated, Open-Source Framework for Accelerating Predictive
Structural Materials Science,
L. K. Aagesen, et al., JOM
70 (2018) 2298-2314
Sustainable
p-type copper selenide solar material with ultra-large
absorption coefficient,
E. M Chen, L. Williams, A.
Olvera, C. Zhang, M.F. Zhang, G. Shi, J. T. Heron, L.Qi, L. J. Guo,
E. Kioupakis, P. FP Poudeu, Chem. Sci., 9 (2018) 5405-5414
Ab
initio calculations of ideal strength and lattice instability in
W-Ta and W-Re alloys,
C.M. Yang, L. Qi, Phys. Rev. B, 97
(2018) 014107
Dislocation
nucleation facilitated by atomic segregation
L.F. Zou,
C.M. Yang, Y.K. Lei, D. Zakharov, J.M.K. Wiezorek, D. Su, Q.Y. Yin,
J. Li, Z.Y. Liu, E.A. Stach, J.C. Yang, L. Qi, G.F. Wang, G.W. Zhou,
Nature Materials, 17 (2018) 56-63
Dynamics
of Transformation from Platinum Icosahedral Nanoparticles to
Larger FCC Crystal at Millisecond Time Resolution,
W.P.
Gao, J.B. Wu, A. Yoon, P. Lu, L. Qi, J.G. Wen, D. J. Miller, J. C.
Mabon, W. L. Wilson, H. Yang, J. M. Zuo, Scientific Reports, 7
(2017) 17243
A
computational study of yttria-stabilized zirconia: II. Cation
diffusion
Y.H. Dong, L. Qi, J. Li, I-W. Chen, Acta
Materialia, 126 (2017) 438-450
A
computational study of yttria-stabilized zirconia: I. Using
crystal chemistry to search for the ground state on a glassy
energy landscape,
Y.H. Dong, L. Qi, J. Li, I-W. Chen,
Acta Materialia, 126 (2017) 73-84
An
Investigation Into 6-Fold Symmetry in Martensitic
Steels,
C. Kinney, K. Pytlewski, L. Qi, A.G.
Khachaturyan, J.W. Morris, Metallurgical and Materials Transactions
A, 47 (2016) 5266-5270
Calculations
of planar defect energies in substitutional alloys using the
special-quasirandom-structure approach,
M. de Jong, L.
Qi, D. Olmsted, A. van de Walle and M. Asta, Phys. Rev. B, 93 (2016)
094101.
U(V)
in metal uranates: a combined experimental and theoretical study
of MgUO4, CrUO4,
X.F. Guo, E. Tiferet, L. Qi, J. M.
Solomon, A. Lanzirotti, M. Newville, M. H. Engelhard, R. K.
Kukkadapu, D. Wu, E. S Ilton, M. Asta, S. R. Sutton, H. Xu, A.
Navrotsky, Dalton Transactions, 45 (2016) 4622-4632.
Electronic
Origins of Anomalous Twin Boundary Energies in Hexagonal Close
Packed Transition Metals,
M. de Jong, J. Kacher, M.
Sluiter, L. Qi, D. Olmsted, A. van de Walle, J. Morris, Jr., A.
Minor and M. Asta, Phys. Rev. Lett., 115 (2015) 065501.
The
interaction of dislocations and hydrogen-vacancy complexes and
its importance for deformation-induced proto nano-voids
formation in α-Fe,
S.Z. Li, Y.G. Li, Y. C. Luo, S. T.
Neeraj, R. Srinivasan, X.D. Ding, , J. Sun, L. Qi, P. Gumbsch and J.
Li,International Journal of Plasticity, 74 (2015) 175-191.
Size-dependent
mechanical properties of Mg nanoparticles used for hydrogen
storage,
Q. Yu, L. Qi, R. Mishra, X. Zeng, A. Minor,
Applied Physics Letters, 106 (2015) 261903.
Phase-Field
Simulation of Orowan Strengthening by Coherent Precipitate
Plates in an Aluminum Alloy,
H. Liu, Y.P. Gao, L. Qi,
Y.Z. Wang and J.F. Nie, Metallurgical and Materials Transactions A,
46 (2015) 3287-3301.
Origin
of dramatic oxygen solute strengthening effect in
titanium,
Q. Yu, L. Qi (equal contribution), T. Tsuru, R.
Traylor, D. Rugg, J. Morris, M. Asta, D. Chrzan, A. Minor, Science,
347 (2015) 635-639.
