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Computational Materials Science
Liang Qi Research Group

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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 Degroadation, 5 (2021) 18

passive oxide

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

grain boundaries

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

glass prediction

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

defect solute interactions

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.