Computational Materials Science
Qi Research Group

Computationally guided alloy design and microstructure-property relationships for non-equiatomic Ti–Zr–Nb–Ta–V–Cr alloys with tensile ductility made by laser powder bed fusion
D. Jobes, D. Rubio-Ejchel, L. Lopez, W. Jenkins, A. Sundar, C. Tandoc, J. Hochhalter, A. Misra, L. Qi, Y.J. Hu, J. V. Gordon, Materials Science and Engineering: A, 911 (2024) 146922

Native Defects Hybridization and Electronic Transport in Cu₂Se-CuGaSe₂ Hierarchical Composites
Z. Yin, Y, Zhang, Y. Huang, J. Schwarz, Z. Xi, C. Uher, R. Hovden, L. Qi, P. F. P. Poudeu, Advanced Functional Materials (2024): 2408063

Influence of excess silicon on polytype selection during metal-mediated epitaxy of GaN nanowires
A. Liu, Z. Xi, M. Li, J. C. Yang, L. Qi, and R. S. Goldman, Applied Physics Letters, 125 (2024) 042107

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, Acta Materialia, 269 (2024) 119795

Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density
G. Huang, A. Mensah, M. Chlupsa, Z. Croft, L. Qi, A. J. Shahani, K. Thornton, Modelling and Simulation in Materials Science and Engineering 32 (2024) 045011

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

Onset of tetrahedral interstitial formation in GaAsN alloys
J. J. Cooper, T. Jen, A. Novak, Z. Xi, L. Qi, F. U. Naab, Y. Q. Wang, and R. S. Goldman, Applied Physics Letters, 124 (2024) 161108

Phonon softening induced phase transition of CeSiO₄: a density functional theory study
X. Zhao, A. C. Strzelecki, N. Dacheux, L. Qi, X. Guo, Dalton Transactions, 53 (2024) 6224

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

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

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.