Publications 1999 2017

  • 32 h-Index
  • 102 Article
  • 13 Conference contribution
  • 1 Chapter
2012
23 Citations

Nonlinear phase-field model for electrode-electrolyte interface evolution

Liang, L., Qi, Y., Xue, F., Bhattacharya, S., Harris, S. J. & Chen, L. Q. Nov 26 2012 In : Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 86, 5, 051609

Research output: Research - peer-reviewArticle

Phase Field Model
Electrolyte
Electrode
Nonlinear Model
electrolytes
34 Citations

Stress contributions to solution thermodynamics in Li-Si alloys

Sheldon, B. W., Soni, S. K., Xiao, X. & Qi, Y. 2012 In : Electrochemical and Solid-State Letters. 15, 1

Research output: Research - peer-reviewArticle

Thermodynamics
thermodynamics
Free energy
Solubility
Electrodes
50 Citations

Visualizing the chemistry and structure dynamics in lithium-ion batteries by in-situ neutron diffraction

Wang, X. L., An, K., Cai, L., Feng, Z., Nagler, S. E., Daniel, C., Rhodes, K. J., Stoica, A. D., Skorpenske, H. D., Liang, C., Zhang, W., Kim, J., Qi, Y. & Harris, S. J. 2012 In : Scientific Reports. 2, 747

Research output: Research - peer-reviewArticle

Neutron Diffraction
Graphite
Lithium
Ions
Dilatation
2011
7 Citations

Atoms to autos: A multi-scale approach to modeling aluminum deformation

Krajewski, P. E., Hector, L. G., Qi, Y., Mishra, R. K., Sachdev, A. K., Bower, A. F. & Curtin, W. A. Nov 2011 In : JOM. 63, 11, p. 24-32 9 p.

Research output: Research - peer-reviewArticle

Aluminum sheet
Aluminum
Atoms
Tensile testing
Automobiles

ECS Transactions: Preface

Harris, S. J., Qi, Y., Lu, P. & Jiang, M. 2011 In : Unknown Journal. 35, 14

Research output: Research - peer-reviewArticle

2 Citations

First-principles study of void induced stresses at a diamond (100) grain boundary

Milas, I., Qi, Y., Sheldon, B. W. & Shenoy, V. B. Feb 1 2011 In : Journal of Applied Physics. 109, 3, 033518

Research output: Research - peer-reviewArticle

densification
voids
grain boundaries
diamonds
configurations
32 Citations

Material transfer mechanisms between aluminum and fluorinated carbon interfaces

Sen, F. G., Qi, Y. & Alpas, A. T. Apr 2011 In : Acta Materialia. 59, 7, p. 2601-2614 14 p.

Research output: Research - peer-reviewArticle

Diamond
Aluminum
Carbon
Diamonds
Friction
16 Citations

Mesoscale modeling of the influence of morphology on the mechanical properties of proton exchange membranes

Qi, Y. & Lai, Y. H. Jan 7 2011 In : Polymer. 52, 1, p. 201-210 10 p.

Research output: Research - peer-reviewArticle

Ion exchange
Protons
Membranes
Mechanical properties
Acids
24 Citations

Role of oxygen and humidity on the tribo-chemical behaviour of non-hydrogenated diamond-like carbon coatings

Gharam, A. A., Lukitsch, M. J., Qi, Y. & Alpas, A. T. Jul 29 2011 In : Wear. 271, 9-10, p. 2157-2163 7 p.

Research output: Research - peer-reviewArticle

coefficient of friction
humidity
diamonds
coatings
carbon
18 Citations

The effect of solute atoms on aluminum grain boundary sliding at elevated temperature

Du, N., Qi, Y., Krajewski, P. E. & Bower, A. F. Mar 2011 In : Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science. 42, 3, p. 651-659 9 p.

Research output: Research - peer-reviewArticle

sliding
solutes
grain boundaries
aluminum
atoms
80 Citations

The mixing mechanism during lithiation of Si negative electrode in Li-ion batteries: An Ab initio molecular dynamics study

Johari, P., Qi, Y. & Shenoy, V. B. Dec 14 2011 In : Nano Letters. 11, 12, p. 5494-5500 7 p.

Research output: Research - peer-reviewArticle

electric batteries
molecular dynamics
electrodes
atoms
ions
4 Citations

Using atomic layer deposition to hinder solvent decomposition in lithium ion batteries: First principles modeling and experimental study

Leung, K., Qi, Y., Zavadil, K., Jong, Y. S. & Dillon, A. C. 2011 ACS National Meeting Book of Abstracts.

Research output: ResearchConference contribution

Atomic layer deposition
Decomposition
Oxides
Lithium-ion batteries
Carbonates
88 Citations

Using atomic layer deposition to hinder solvent decomposition in lithium ion batteries: First-principles modeling and experimental studies

Leung, K., Qi, Y., Zavadil, K. R., Jung, Y. S., Dillon, A. C., Cavanagh, A. S., Lee, S. H. & George, S. M. Sep 21 2011 In : Journal of the American Chemical Society. 133, 37, p. 14741-14754 14 p.

Research output: Research - peer-reviewArticle

Atomic layer deposition
Electrolytes
Decomposition
Electrodes
Electrons
2010
9 Citations

Adhesion at diamond/metal interfaces: A density functional theory study

Guo, H., Qi, Y. & Li, X. 2010 In : Journal of Applied Physics. 107, 3, 033722

Research output: Research - peer-reviewArticle

adhesion
diamonds
density functional theory
metals
carbides
11 Citations

Aluminum R3 grain boundary sliding enhanced by vacancy diffusion

Du, N., Qi, Y., Krajewski, P. E. & Bower, A. F. Jul 2010 In : Acta Materialia. 58, 12, p. 4245-4252 8 p.

Research output: Research - peer-reviewArticle

Grain boundary sliding
Aluminum
Vacancies
Grain boundaries
Molecular dynamics
78 Citations
electric batteries
modulus of elasticity
Elastic moduli
Electrodes
electrodes
200 Citations

Elastic softening of amorphous and crystalline Li-Si Phases with increasing Li concentration: A first-principles study

Shenoy, V. B., Johari, P. & Qi, Y. Oct 1 2010 In : Journal of Power Sources. 195, 19, p. 6825-6830 6 p.

Research output: Research - peer-reviewArticle

softening
Crystalline materials
anodes
Anodes
Elastic moduli
19 Citations
adhesion
friction
diamonds
Diamond
Adhesion
2 Citations

Improvement of the Pt/graphene interface adhesion by metallic adatoms for fuel cell applications

Sen, F. G., Qi, Y. & Alpas, A. T. 2010 Materials Research Society Symposium Proceedings. Vol. 1213, p. 1-6 6 p.

Research output: ResearchConference contribution

adatoms
fuel cells
graphene
adhesion
Adatoms
85 Citations

In situ observation of strains during lithiation of a graphite electrode

Qi, Y. & Harris, S. J. 2010 In : Journal of the Electrochemical Society. 157, 6

Research output: Research - peer-reviewArticle

electric batteries
graphite
lithium
electrodes
Graphite electrodes
42 Citations

Mesopores inside electrode particles can change the Li-ion transport mechanism and diffusion-induced stress

Harris, S. J., Deshpande, R. D., Qi, Y., Dutta, I. & Cheng, Y. T. Aug 2010 In : Journal of Materials Research. 25, 8, p. 1433-1440 8 p.

Research output: Research - peer-reviewArticle

Ions
Electrodes
electrodes
ions
Cracks
132 Citations

Threefold increase in the young's modulus of graphite negative electrode during lithium intercalation

Qi, Y., Guo, H., Hector, L. G. & Timmons, A. 2010 In : Journal of the Electrochemical Society. 157, 5

Research output: Research - peer-reviewArticle

intercalation
modulus of elasticity
graphite
lithium
electrodes

Tribology of fluorinated diamond-like carbon coatings: First principles calculations and sliding experiments

Sen, F. G., Qi, Y. & Alpas, A. T. 2010 Proceedings - International Brazilian Conference on Tribology. p. 560-570 11 p.

Research output: ResearchConference contribution

Diamond
Tribology
Carbon
Coatings
Experiments
2009
101 Citations

Basal and prism dislocation cores in magnesium: Comparison of first-principles and embedded-atom-potential methods predictions

Yasi, J. A., Nogaret, T., Trinkle, D. R., Qi, Y., Hector, L. G. & Curtin, W. A. 2009 In : Modelling and Simulation in Materials Science and Engineering. 17, 5, 055012

Research output: Research - peer-reviewArticle

Magnesium
Prism
First-principles
Dislocation
Sun
20 Citations

Engineering size-scaling of plastic deformation in nanoscale asperities

Ward, D. K., Farkas, D., Lian, J., Curtin, W. A., Wang, J., Kim, K. S. & Qi, Y. Jun 16 2009 In : Proceedings of the National Academy of Sciences of the United States of America. 106, 24, p. 9580-9585 6 p.

Research output: Research - peer-reviewArticle

Molecular Dynamics Simulation
Plastics
Hardness
Friction
Mechanics

Enhance diamond coating adhesion by oriented interlayer microcracking

Guo, H., Xiao, X., Qi, Y., Xu, Z. H. & Li, X. 2009 In : Journal of Applied Physics. 106, 12, 123514

Research output: Research - peer-reviewArticle

microcracks
interlayers
adhesion
diamonds
coatings
11 Citations

Impact of surface chemistry on grain boundary induced intrinsic stress evolution during polycrystalline thin film growth

Qi, Y., Sheldon, B. W., Guo, H., Xiao, X. & Kothari, A. K. Feb 2 2009 In : Physical Review Letters. 102, 5, 056101

Research output: Research - peer-reviewArticle

grain boundaries
chemistry
thin films
tensile stress
insertion
7 Citations

Non-bonded force field for the interaction between metals and organic molecules: A case study of olefins on aluminum

Kong, L. T., Denniston, C., Müser, M. H. & Qi, Y. 2009 In : Physical Chemistry Chemical Physics. 11, 43, p. 10195-10203 9 p.

Research output: Research - peer-reviewArticle

field theory (physics)
alkenes
aluminum
metals
molecules
8 Citations

Phase transition and morphology of polydispersed AB A′ triblock copolymers determined by continuous and discrete simulations

Soldera, A., Qi, Y. & Capehart, W. T. 2009 In : Journal of Chemical Physics. 130, 6, 064902

Research output: Research - peer-reviewArticle

copolymers
polymers
simulation
Polydispersity
Block copolymers
14 Citations

Strength characterization of Al/Si interfaces: A hybrid method of nanoindentation and finite element analysis

Xia, S., Qi, Y., Perry, T. & Kim, K. S. Feb 2009 In : Acta Materialia. 57, 3, p. 695-707 13 p.

Research output: Research - peer-reviewArticle

Nanoindentation
Indentation
Interfaces (computer)
Finite element method
Silicon
24 Citations

Surface stability and electronic structure of hydrogen-and fluorine-terminated diamond surfaces: A first principles investigation

Sen, F. G., Qi, Y. & Alpas, A. T. Aug 2009 In : Journal of Materials Research. 24, 8, p. 2461-2470 10 p.

Research output: Research - peer-reviewArticle

surface stability
fluorine
diamonds
electronic structure
hydrogen
8 Citations

The influence of heterogeneity in grain boundary sliding resistance on the constitutive behavior of AA5083 during high-temperature deformation

Cipoletti, D. E., Bower, A. F., Qi, Y. & Krajewski, P. E. Mar 25 2009 In : Materials Science and Engineering A. 504, 1-2, p. 175-182 8 p.

Research output: Research - peer-reviewArticle

Grain boundary sliding
Temperature
sliding
grain boundaries
Creep
2008
16 Citations

Critical shear stresses at aluminum-silicon interfaces

Noreyan, A., Qi, Y. & Stoilov, V. Aug 2008 In : Acta Materialia. 56, 14, p. 3461-3469 9 p.

Research output: Research - peer-reviewArticle

Silicon
Aluminum
Shear stress
Tensile stress
Stick-slip
20 Citations

Intrinsic stress evolution in nanocrystalline diamond thin films with deposition temperature

Xiao, X., Sheldon, B. W., Qi, Y. & Kothari, A. K. 2008 In : Applied Physics Letters. 92, 13, 131908

Research output: Research - peer-reviewArticle

diamonds
thin films
temperature
diamond films
mechanical properties
17 Citations
friction
diamonds
carbon
hydrogen
partial pressure

Surface stability and electronic structure of hydrogen and fluorine terminated diamond surfaces: A first principles investigation

Sen, F. G., Qi, Y. & Alpas, A. T. 2008 Materials Research Society Symposium Proceedings. Vol. 1130, p. 92-97 6 p.

Research output: ResearchConference contribution

surface stability
fluorine
diamonds
electronic structure
hydrogen
2007
33 Citations
stacking fault energy
solutes
aluminum
atoms
Stacking faults
7 Citations

Elucidating the contact mechanics of aluminum silicon surfaces with Green's function molecular dynamics

Campañá, C., Müser, M. H., Denniston, C., Qi, Y. & Perry, T. A. 2007 In : Journal of Applied Physics. 102, 11, 113511

Research output: Research - peer-reviewArticle

Green's functions
molecular dynamics
aluminum
silicon
stress distribution
58 Citations

Molecular dynamics simulations of grain boundary sliding: The effect of stress and boundary misorientation

Qi, Y. & Krajewski, P. E. Mar 2007 In : Acta Materialia. 55, 5, p. 1555-1563 9 p.

Research output: Research - peer-reviewArticle

Grain boundary sliding
Molecular dynamics
Computer simulation
Grain boundaries
Polycrystals

Multiscale modeling in automobile materials research: For engines, door panels and fuel cells

Qi, Y. 2007 ACS National Meeting Book of Abstracts.

Research output: ResearchConference contribution

Automobile materials
Aluminum
Fuel cells
Engines
Grain boundary sliding
26 Citations

Origin of static friction and its relationship to adhesion at the atomic scale

Zhang, Q., Qi, Y., Hector, L. G., Cagin, T. & Goddard, W. A. Apr 27 2007 In : Physical Review B - Condensed Matter and Materials Physics. 75, 14, 144114

Research output: Research - peer-reviewArticle

static friction
adhesion
Adhesion
Friction
Potential energy
25 Citations

Partial-mediated slips in nanocrystalline Ni at high strain rate

Wu, X. L., Qi, Y. & Zhu, Y. T. 2007 In : Applied Physics Letters. 90, 22, 221911

Research output: Research - peer-reviewArticle

strain rate
slip
molecular dynamics
simulation
twinning
23 Citations

Planar stacking effect on elastic stability of hexagonal boron nitride

Qi, Y. & Hector, L. G. 2007 In : Applied Physics Letters. 90, 8, 081922

Research output: Research - peer-reviewArticle

boron nitrides
damping
elastic properties
plots
charge transfer
2006
13 Citations

Aluminum-silicon interfaces and nanocomposites: A molecular dynamics study

Ward, D. K., Curtin, W. A. & Qi, Y. Jul 2006 In : Composites Science and Technology. 66, 9, p. 1148-1158 11 p.

Research output: Research - peer-reviewArticle

Silicon
Aluminum
Molecular dynamics
Nanocomposites
Polycrystals
88 Citations

Atmospheric effects on the adhesion and friction between non-hydrogenated diamond-like carbon (DLC) coating and aluminum - A first principles investigation

Qi, Y., Konca, E. & Alpas, A. T. Aug 1 2006 In : Surface Science. 600, 15, p. 2955-2965 11 p.

Research output: Research - peer-reviewArticle

atmospheric effects
adhesion
friction
diamonds
aluminum
38 Citations

Mechanical behavior of aluminum-silicon nanocomposites: A molecular dynamics study

Ward, D. K., Curtin, W. A. & Qi, Y. Oct 2006 In : Acta Materialia. 54, 17, p. 4441-4451 11 p.

Research output: Research - peer-reviewArticle

Silicon
Aluminum
Molecular dynamics
Nanocomposites
Polycrystals

Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes

Wescott, J. T., Qi, Y., Subramanian, L. & Capehart, T. W. 2006 Materials Research Society Symposium Proceedings. Vol. 885, p. 45-50 6 p.

Research output: ResearchConference contribution

Membranes
perfluorosulfonic acid
Acids
Water
Fluorocarbons
117 Citations

Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes

Wescott, J. T., Qi, Y., Subramanian, L. & Weston Capehart, T. Apr 7 2006 In : Journal of Chemical Physics. 124, 13, 134702

Research output: Research - peer-reviewArticle

membranes
acids
simulation
Membranes
perfluorosulfonic acid
2005
30 Citations

A first principles study of adhesion and adhesive transfer at Al(1 1 1)/graphite(0 0 0 1)

Qi, Y., Hector, L. G., Ooi, N. & Adams, J. B. May 1 2005 In : Surface Science. 581, 2-3, p. 155-168 14 p.

Research output: Research - peer-reviewArticle

adhesives
adhesion
graphite
Graphite
Adhesives
35 Citations

Atomic simulations of kinetic friction and its velocity dependence at Al/Al and α-Al2O3/α-Al2O3 interfaces

Zhang, Q., Qi, Y., Hector, L. G., Çaǧin, T. & Goddard, W. A. Jul 15 2005 In : Physical Review B - Condensed Matter and Materials Physics. 72, 4, 045406

Research output: Research - peer-reviewArticle

kinetic friction
sliding
simulation
Friction
Kinetics