Research

Hydrogen Embrittlement

M.F. Li, H. Zhang, Y.M. Zeng, J. Liu, 2022, Adsorption and dissociation of high-pressure hydrogen on Fe (100) and Fe2O3 (001) surfaces: Combining DFT calculation and statistical thermodynamics, Acta Materialia, 239, 118267

X. Xing, G.L. Deng, H. Zhang, G. Cui, J.G. Liu, Z.L. Li, B.Y. Wang, S.Q. Li, C. Qi, 2020, Molecular dynamics studies of hydrogen effect on intergranular fracture in alpha-iron, Materials, 13, 4949

X. Xing, H. Zhang, G. Cui, J.G. Liu, Z.L. Li, 2019, Hydrogen inhibited phase transition near crack tip - an atomistic mechanism of hydrogen embrittlement, International Journal of Hydrogen Energy, 44, 17146-17153

X. Xing, J.Y. Zhou, S.X. Zhang, H. Zhang, Z.L. Li, Z.J. Li, 2019, Quantification of Temperature Dependence of Hydrogen Embrittlement in Pipeline Steel, Materials, 12, 585

G.C. Lv, M. Zhang, H. Zhang, Y.J. Su, 2018, Hydrogen diffusion and vacancy clusterization in iron, International Journal of Hydrogen Energy, 43, 15378-15385

X. Xing, W.X. Chen, H. Zhang, 2017, Atomistic study of hydrogen embrittlement during cyclic loading: quantitative model of hydrogen accumulation effects, International Journal of Hydrogen Energy, 42, 4571

X. Xing, M.S. Yu, W.X. Chen, H. Zhang, 2017, Atomistic simulation of hydrogen-assisted ductile-to-brittle transition in alpha-Fe, Computational Materials Science, 127, 211

M.S. Yu, X. Xing, H. Zhang, J.X. Zhao, R. Eadie, W.X. Chen, J. Been, G. Van Boven, R. Kania, 2015, Corrosion fatigue crack growth behaviour of pipeline steel under underload type variable amplitude loading schemes, Acta Materialia, 96, 159

X. Xing, W.X. Chen, H. Zhang, 2015, Prediction of crack propagation under cyclic loading based on hydrogen diffusion, Materials Letters, 152, 86

X. Y. Liu, W. B. Xie, W. X. Chen, H. Zhang, 2011, Effects of grain boundary and boundary inclination on hydrogen diffusion in alpha-iron, Journal of Materials Research, 26, 2735-2743.

W. B. Xie, X. Y. Liu, W. X. Chen, H. Zhang, 2011, Hydrogen Hardening Effect in Heavily Deformed Single Crystal alpha-Fe, Computational Materials Science, 50, 3397-3402.

Structural Relaxation

G. Mahmud, H. Zhang, J.F. Douglas, 2022, The dynamics of metal nanoparticles on a supporting interacting substrate, Journal of Chemical Physics, 157, 114505

H. Zhang, X.Y. Wang, H.B. Yu, J.F. Douglas, 2021, Dynamic heterogeneity, cooperative motion, and Johari-Goldstein beta-relaxation in a metallic glass-forming material exhibiting a fragile to strong transition, European Physical Journal E, 44, 56

H. Zhang, X.Y. Wang, H.B. Yu, J.F. Douglas, 2021, Fast dynamics in a model metallic glass-forming material, Journal of Chemical Physics, 154, 084505

G. Mahmud, H. Zhang, J.F. Douglas, 2021, Localization model description of the interfacial dynamics of crystalline Cu and Cu64Zr36 metallic glass nanoparticles, European Physical Journal E, 44, 33

G. Mahmud, H. Zhang, J.F. Douglas, 2020, Localization model description of the interfacial dynamics of crystalline Cu and Cu64Zr36 metallic glass films, Journal of Chemical Physics, 153, 124508

X.Y. Wang, W.S. Xu, H. Zhang, J.F. Douglas, 2019, Universal nature of dynamic heterogeneity in glass-forming liquids: A comparative study of metallic and polymeric glass-forming liquids, Journal of Chemical Physics, 151, 184503

H. Zhang, X.Y. Wang, J.F. Douglas, 2019, Localization model description of diffusion and structural relaxation in superionic crystalline UO2, Journal of Chemical Physics, 151, 071101

H. Zhang, X.Y. Wang, A. Chremos, J.F. Douglas, 2019, Superionic UO2: A Model Anharmonic Crystalline Material, Journal of Chemical Physics, 150, 174506

X.Y. Wang, X.H. Tong, H. Zhang, J.F. Douglas, 2017, String-like collective motion and diffusion in the interfacial region of ice, Journal of Chemical Physics, 147, 194508

E.J. Haddadian, H. Zhang, K.F. Freed, J.F. Douglas, 2017, Comparative Study of the Collective Dynamics of Proteins and Inorganic Nanoparticles, Scientific Reports, 7, 41671

J.F. Douglas, B.A. Pazmino Betancourt, Xuhang Tong, H. Zhang, 2016, Localization model description of diffusion and structural relaxation in glass-forming Cu-Zr alloys, Journal of Statistical Mechanics: Theory and Experiment, 2016, 054048

H. Zhang, C. Zhong, J.F. Douglas, X.D. Wang, Q.P. Cao, D.X. Zhang, J.Z. Jiang, 2015, Role of string-like collective atomic motion on diffusion and structural relaxation in glass forming Cu-Zr alloys, Journal of Chemical Physics, 142, 164506

H. Zhang, Y. Yang, J.F. Douglas, 2015, Influence of string-like cooperative atomic motion on surface diffusion in the (110) interfacial region of crystalline Ni, Journal of Chemical Physics, 142, 084704.

Y. Yang, H. Zhang, J.F. Douglas, 2014, Origin and nature of spontaneous shape fluctuations in 'small' nanoparticles, ACS Nano, 8, 7465-7477

H. Zhang, J.F. Douglas, 2013, Glassy interfacial dynamics of Ni nanoparticles: Part I colored noise, dynamic heterogeneity and collective atomic motion, Soft Matter, 9, 1254-1265.

H. Zhang, J.F. Douglas, 2013, Glassy interfacial dynamics of Ni nanoparticles: Part II discrete breathers as an explanation of two-level energy fluctuations, Soft Matter, 9, 1266-1280.

H. Zhang, M. Khalkhali, Q.X. Liu, J.F. Douglas, 2013, String-like cooperative motion in homogeneous melting, Journal of Chemical Physics, 138, 12A538.

H. Zhang, P. Kalvapalle, J. F. Douglas, 2011, String-Like Collective Atomic Motion in the Melting and Freezing of Nanoparticles, Journal of Physical Chemistry B, 115, 14068-14076.

H. Zhang, P. Kalvapalle, J.F. Douglas, 2010, String-like Collective Atomic Motion in the Interfacial Dynamics of Nanoparticles, Soft Matter, 6, 5944-5955.

H. Zhang, D. J. Srolovitz, J. F. Douglas, J. A. Warren, 2009, Grain Boundaries Exhibit the Dynamics of Glass-Forming Liquids, Proceedings of the National Academy of Sciences of the United States of America, 106, 7729-7734.

Batteries

Y.M. Chen, F.C. Gong, W.J. Deng, H. Zhang, X.L. Wang, 2023, Dual-function electrolyte additive enabling simultaneous electrode interface and coordination environment regulation for zinc-ion batteries, Energy Storage Materials, 58, 20-29

P.C. Li, H. Zhang, J. Lu, G. Li, 2023, Low concentration sulfolane-based electrolyte for high voltage lithium metal batteries, Angewandte Chemie, 62, e202216312

Z.W. Zhao, P.C. Li, Z.Q. Zhang, H. Zhang, G. Li, 2023, Dendrite-free zinc anode enabled by buffer-like additive via strong cationic specific absorption, Chemical Engineering Journal, 454, 140435

X.Z. Zhang, Y. Li, H. Zhang, G. Li, 2023, Fast capture and stabilize Li-ions via physicochemical dual effects for ultra-stable self-supporting Li metal anode, Carbon Energy, e348

W.Y. Zhang, M.Y. Dong, K.R. Jiang, D.L.Yang, X.H. Tan, S.L. Zhai, R.F. Feng, N. Chen, G.King, H. Zhang, H.B.Zeng, H. Li, M. Antonietti, Z. Li, 2022, Self-repairing interphase reconstructed in each cycle for highly reversible aqueous zinc batteries, Nature Communications, 13, 5348

S.L. Zhai, X.R. Shi, K.R. Jiang, X.H. Tan, W.Y. Zhang, J.R. Zhang, H. Zhang, Z. Li, 2022, Flame normalizing-induced robust and oriented metallic layer for stable Zn anodei, Chemical Engineering Journal, 437, 135246

Carbon Capture, Usage and Storage

G.C. Lv, C.L. Zhu, H. Zhang, Y. Su, P. Qian, 2022, Mechanism of CO2 adsorption on point-defective MgO surfaces: First-principles study, Applied Surface Science, 604, 154647

M. Khalkhali, X.C. Zhu, Y.X. Shi, Q.X. Liu, P. Choi, H. Zhang, 2020, Structure and CO2 physisorption capacity of hydrotalcite-derived oxide, Journal of CO2 Utilization, 36, 64-75

Z. Khorshidi, M. Khalkhali, H. Zhang, P. Choi, 2018, Molecular dynamics study of the role of water in the carbon dioxide intercalation in chloride ions bearing hydrotalcite, Journal of Physical Chemistry C, 122, 9507-9514

M.Z.Y. Gao, M. Khalkhali, S. Beck, P. Choi, H. Zhang, 2018, Study of Thermal Stability of Hydrotalcite and Carbon Dioxide Adsorption Behavior on Hydrotalcite-derived Mixed Oxides using Atomistic Simulations, ACS Omega, 3, 12041-12051

X.H. Tong, P. Choi, S. Li, Y.X. Shi, H. Zhang, 2016 Molecular Dynamics Study on Structure Evolution of Monocarboxylic Acids Intercalated Layered Double Hydroxide, RSC Advances, 6, 98804

Surface and Interface Thermodynamics

M. Khalkhali, X.M. Ma, H. Zhang, Q.X. Liu, 2019, Bulk and surface properties of gypsum: A comparison between classical force fields and dispersion-corrected DFT calculations, Computational Materials Science, 164, 8-16

M. Khalkhali, H. Zhang, Q.X. Liu, 2018, Effects of thickness and adsorption of airborne hydrocarbons on wetting properties of MoS₂: an atomistic simulation study, Journal of Physical Chemistry C, 122, 6737-6747

M. Khalkhali, N. Kazemi, H. Zhang, Q.X. Liu, 2017, Wetting at the Nanoscale: A Molecular Dynamics Study, Journal of Chemical Physics, 146, 114704

M. Khalkhali, H.B. Zeng, Q.X. Liu, H. Zhang, 2016, Structural evolutions of ZnS nanoparticles in hydrated and bare states, Journal of Physical Chemistry C, 120, 7870

M. Khalkhali, Q.X. Liu, H.B. Zeng, H. Zhang, 2015, A size-dependent structural evolution of ZnS nanoparticles, Scientific Reports, 5, 14267

D.H. Kang, H. Zhang, H. Yoo, H.H. Lee, S. Lee, G.W. Lee, H.B. Lou, X.D. Wang, Q.P. Cao, D.X. Zhang, J.Z. Jiang, 2014, Interfacial free energy controlling glass-forming ability of Cu-Zr alloys, Scientific Reports, 4, 5167.

Metallic Glasses

X.Y. Wang, H. Zhang, J.F. Douglas, 2021, The initiation of shear band formation in deformed metallic glasses from soft localized domains, Journal of Chemical Physics, 155, 204504

L.Y. Chen, Q.P. Cao, H. Zhang, X.D. Wang, D.X. Zhang, J.Z. Jiang, 2018, Surface compressive and softening effect on deformation mode transition in Ni-Nb metallic glassy thin films: A molecular dynamics studyi, Journal of Applied Physics, 124, 205304

T.D. Xu, X.D. Wang, H. Zhang, Q.P. Cao, D.X. Zhang, J.Z. Jiang, 2017, Structural evolution and atomic dynamics in Ni-Nb metallic glasses: a molecular dynamics study, Journal of Chemical Physics, 147, 144503

W.B. Zhang, J. Liu, S.H. Lu, H. Zhang, H. Wang, X.D. Wang, Q.P. Cao, D.X. Zhang, J.Z. Jiang, 2017, Size effect on atomic structure in low-dimensional Cu-Zr amorphous systems, Scientific Reports, 7, 7291

L.H. Xiong, X.D. Wang, Q. Yu, H. Zhang, F. Zhang, Y. Sun, Q.P. Cao, H.L. Xie, T.Q. Xiao, D.X. Zhang, C.Z. Wang, K.M. Ho, Y. Ren, J.Z. Jiang, 2017, Temperature-dependent structure evolution in liquid gallium, Acta Materialia, 128, 304

C. Zhong, H. Zhang, Q.P. Cao, X.D. Wang, D.X. Zhang, U. Ramamurty, J.Z. Jiang, 2016, Deformation behavior of metallic glasses with shear band like atomic structure: a molecular dynamics study, Scientific Reports, 6, 30935

C. Zhong, H. Zhang, Q.P. Cao, X.D. Wang, D.X. Zhang, U. Ramamurty, J.Z. Jiang, 2016, Size distribution of shear transformation zones and their evolution towards the formation of shear bands in metallic glasses, Journal of Non-Crystalline Solids, 445-446, 61

C. Zhong, H. Zhang, Q.P. Cao, X.D. Wang, D.X. Zhang, P.K. Liaw, J.Z. Jiang, 2016, Non-localized deformation in Cu-Zr multi-layer amorphous films under tension, Journal of Alloys and Compounds, 678, 410

C. Zhong, H. Zhang, Q.P. Cao, X.D. Wang, D.X. Zhang, U. Ramamurty, J.Z. Jiang, 2016, On the critical thickness for non-localized to localized plastic flow transition in metallic glasses: a molecular dynamics study, Scripta Materialia, 114, 93

X.D. Wang, S. Aryal, C. Zhong, W.Y. Ching, H.W. Sheng, H. Zhang, D.X. Zhang, Q.P. Cao, J.Z. Jiang, 2015, Atomic picture of elastic deformation in a metallic glass, Scientific Reports, 5, 9184

C. Zhong, H. Zhang, Q.P. Cao, X.D. Wang, D.X. Zhang, J.Z. Jiang, 2015, The size-dependent non-localized deformation in a metallic alloy, Scripta Materialia , 101, 48

X. Y. Liu, E. Luber, D. Mitlin, H. Zhang, 2011, Design of High Tg Zr-based Metallic Glasses using Atomistic Simulation and Experiment, Philosophical Magazine, 91, 3393-3405.

Grain Boundary Migration

X. Yan, H. Zhang, 2010, On the Atomistic Mechanisms of Grain Boundary Migration in [001] Twist Boundaries: Molecular Dynamics Simulations, Computational Materials Science, 48, 773-782.

H. Zhang, 2009, Atomistic Simulation of Sliding of [10-10] Tilt Grain Boundaries in Mg, Journal of Materials Research, 24, 3446-3453.

H. Zhang, D. Du, D. J. Srolovitz, 2008, Effects of Boundary Inclination and Boundary Type on Shear-Driven Grain Boundary Migrationi, Philosophical Magazine, 88, 243-256.

H. Zhang, D. J. Srolovitz, J. F. Douglas, J. A. Warren, 2007, Atomic Motion during the Migration of General [001] Tilt Grain Boundaries in Ni, Acta Materialia, 55, 4527-4533.

D. Du, H. Zhang, D.J. Srolovitz, 2007, Properties and Determination of the Interface Stiffness, Acta Materialia, 55, 467-471.

H. Zhang, D. J. Srolovitz, J. F. Douglas, J. A. Warren, 2006, Characterization of Atomic Motions Governing Grain Boundary Migration, Physical Review B, 74,115404.

H. Zhang, M. I. Mendelev, D. Du, D. J. Srolovitz, 2006, Determination of Grain Boundary Stiffness from Molecular Dynamics Simulation, Applied Physics Letters, 88, 121927.

H. Zhang, D. J. Srolovitz, 2006, Simulation and Analysis of the Migration Mechanism of Sigma5 Tilt Grain Boundaries in an FCC Metal, Acta Materialia, 54, 623-633.

K. Barmak, J. Kim, C.-S. Kim, W. E. Archibald, G. R. Rohrer, A. D. Rollett, D. Kinderlehrer, S. Ta’asan, H. Zhang, D. J. Srolovitz, 2006, Grain Boundary Energy and Grain Growth in Al Films: Comparison of Experiments and Simulations, Scripta Materialia, 54, 1059-1063.

L. Zhou, H. Zhang, D. J. Srolovitz, 2005, A Size Effect in Grain Boundary Migration: A Molecular Dynamics Study of Bicrystal Thin Films, Acta Materialia, 53, 5273-5279.

H. Zhang, M. I. Mendelev, D. J. Srolovitz, 2005, Mobility of Sigma 5 Tilt Grain Boundaries: Inclination Dependence, Scripta Materialia, 52, 1193-1198.

M. I. Mendelev, H. Zhang and D. J. Srolovitz, 2005, Grain Boundary Self-diffusion in Ni: effect of boundary inclination, Journal of Materials Research, 20, 1146-1153.

H. Zhang, M. Upmanyu, D. J. Srolovitz, 2005, Curvature Driven Grain Boundary Migration in Aluminum: Molecular Dynamics Simulations, Acta Materialia, 53, 79-86.

H. Zhang, M. I. Mendelev and D. J. Srolovitz, 2004, Computer Simulation of the Elastically-Driven Migration of a Flat Grain Boundary, Acta Materialia, 52, 2569-2576.

Deformation in Nanostructured Materials

J.J. Bian, H. Zhang, X.R. Niu, G.G. Wang, 2018, Anisotropic deformation in the compressions of single crystalline copper nanoparticles, Crystals, 8, 116

L. Yang, J.J. Bian, H. Zhang, X.R. Niu, G.F. Wang, 2015, Size-dependent deformation mechanisms in hollow silicon nanoparticles, AIP Advances, 5, 077162

G.C. Lv, H. Zhang, X.F. He, W. Yang, Y.J. Su, 2015, Atomistic simulation of Cu-Ni precipitates hardening in alpha-iron, Journal of Physics D: Applied Physics, 48, 115302

J.J. Bian, X.R. Niu, H. Zhang, G.F. Wang, 2014, Atomistic deformation mechanisms in twinned copper nanospheres, Nanoscale Research Letters, 9, 335.

D. Zhu, H. Zhang, D.Y. Li, 2013, Effects of nano-scale grain boundaries in Cu on its Bauschinger's effect and response to cyclic deformation, Materials Science & Engineering A, 583, 140-150.

D. Zhu, H. Zhang, D.Y. Li, 2013, Influence of nanotwin boundary on the Bauschinger's effect in Cu - A molecular dynamics simulation study, Metallurgical and Materials Transactions A, 44, 4207-4217.

A. Marchenko, H. Zhang, 2012, Effects of location of twin boundaries and grain size on plastic deformation of nanocrystalline copper, Metallurgical and Materials Transactions A, 43, 3547-3555.

D. Zhu, H. Zhang, D.Y. Li, 2011, Molecular dynamics simulation of Bauschinger's effect in copper single crystal during cyclic loading within different strain ranges, Journal of Applied Physics, 110, 124911.

L. Yue, H. Zhang, D.Y. Li, 2010, Defect generation in nano-twinned, nano-grained and single-crystal Cu systems caused by wear - a molecular dynamics study, Scripta Materialia, 63, 1116-1119.

L. Yue, H. Zhang, D.Y. Li, 2010, A closer look at the local responses of twin and grain boundaries in Cu to stress at nano-scale with possible transition from the P-H relation to inverse P-H one, Acta Materialia, 58, 2677-2684.

A. Gerlich, L. Yue, P.F. Mendez, H. Zhang, 2010, Plastic Deformation of Nanocrystalline Aluminum at High Temperatures and Strain Rate, Acta Materialia, 58, 2176-2185.