Publications 1999 2018

  • 35 h-Index
  • 110 Article
  • 14 Conference contribution
  • 2 Review article
  • 1 Chapter
2013
9 Citations

On the La2/3-xLi3xTiO3/Al 2O3 composite solid-electrolyte for Li-ion conduction

Zhang, H., Liu, X., Qi, Y. & Liu, V. 2013 In : Journal of Alloys and Compounds. 577, p. 57-63 7 p.

Research output: Contribution to journalArticle

Solid electrolytes
Ions
Electrolytes
Composite materials
Calcination
23 Citations

Oxidation induced softening in Al nanowires

Sen, F. G., Qi, Y., Van Duin, A. C. T. & Alpas, A. T. Feb 4 2013 In : Applied Physics Letters. 102, 5, 051912

Research output: Contribution to journalArticle

softening
nanowires
oxidation
modulus of elasticity
tensile deformation
10 Citations

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

Sen, F. G., Qi, Y. & Alpas, A. T. Mar 2013 In : Lubrication Science. 25, 2, p. 111-121 11 p.

Research output: Contribution to journalArticle

Diamond
Tribology
Diamonds
Carbon
Coatings
47 Citations

Unveiling the roles of binder in the mechanical integrity of electrodes for lithium-ion batteries

Chen, J., Liu, J., Qi, Y., Sun, T. & Li, X. 2013 In : Journal of the Electrochemical Society. 160, 9

Research output: Contribution to journalArticle

integrity
Binders
electric batteries
lithium
Electrodes
2012
11 Citations

Anchoring platinum on graphene using metallic adatoms: A first principles investigation

Sen, F. G., Qi, Y. & Alpas, A. T. Jun 6 2012 In : Journal of Physics Condensed Matter. 24, 22, 225003

Research output: Contribution to journalArticle

Adatoms
Graphite
Platinum
Graphene
adatoms
8 Citations

Chemically induced crack instabilitywhen electrodes fracture

Qi, Y., Xu, Q. & Van Der Ven, A. 2012 In : Journal of the Electrochemical Society. 159, 11

Research output: Contribution to journalArticle

cracks
Cracks
Electrodes
electrodes
cells
14 Citations

Conductivity of an atomically defined metallic interface

Oliver, D. J., Maassen, J., El Ouali, M., Paul, W., Hagedorn, T., Miyahara, Y., Qi, Y., Guo, H. & Grütter, P. Nov 20 2012 In : Proceedings of the National Academy of Sciences of the United States of America. 109, 47, p. 19097-19102 6 p.

Research output: Contribution to journalArticle

Tungsten
Gold
Scanning Tunnelling Microscopy
Equipment Design
Semiconductors
145 Citations

Direct calculation of Li-ion transport in the solid electrolyte interphase

Shi, S., Lu, P., Liu, Z., Qi, Y., Hector, L. G., Li, H. & Harris, S. J. Sep 19 2012 In : Journal of the American Chemical Society. 134, 37, p. 15476-15487 12 p.

Research output: Contribution to journalArticle

Interphase
Ion Transport
Solid electrolytes
Electrolytes
Ions
Xerogels
Thermodynamics
solid state
thermodynamics
40 Citations

Lattice dynamics, thermodynamics and elastic properties of monoclinic Li 2CO 3 from density functional theory

Shang, S. L., Hector, L. G., Shi, S., Qi, Y., Wang, Y. & Liu, Z. K. Aug 2012 In : Acta Materialia. 60, 13-14, p. 5204-5216 13 p.

Research output: Contribution to journalArticle

Lattice vibrations
Carbon Monoxide
Density functional theory
Elastic moduli
Thermodynamics
27 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: Contribution to journalArticle

Phase Field Model
Electrolyte
Electrode
Nonlinear Model
electrolytes
40 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: Contribution to journalArticle

Thermodynamics
thermodynamics
Free energy
solubility
Solubility
60 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: Contribution to journalArticle

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: Contribution to journalArticle

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: Contribution to journalArticle

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: Contribution to journalArticle

densification
voids
grain boundaries
diamonds
atomic mobilities
35 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: Contribution to journalArticle

Diamond
Aluminum
Diamonds
Carbon
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: Contribution to journalArticle

Protons
Ion exchange
Membranes
Mechanical properties
Acids
26 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: Contribution to journalArticle

Diamond
coefficient of friction
humidity
Diamonds
Atmospheric humidity
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: Contribution to journalArticle

Grain boundary sliding
Aluminum
sliding
solutes
Grain boundaries
89 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: Contribution to journalArticle

electric batteries
Molecular dynamics
molecular dynamics
diffusivity
Electrodes
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: Chapter in Book/Report/Conference proceedingConference contribution

Atomic layer deposition
Oxides
Decomposition
Carbonates
Ethylene
100 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: Contribution to journalArticle

Atomic layer deposition
Lithium
Electrolytes
Electrodes
Ions
2010
15 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: Contribution to journalArticle

adhesion
diamonds
density functional theory
carbides
metals
12 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: Contribution to journalArticle

Grain boundary sliding
Aluminum
Vacancies
Grain boundaries
Molecular dynamics
85 Citations

Effects of concentration-dependent elastic modulus on diffusion-induced stresses for battery applications

Deshpande, R., Qi, Y. & Cheng, Y. T. 2010 In : Journal of the Electrochemical Society. 157, 8

Research output: Contribution to journalArticle

electric batteries
modulus of elasticity
Elastic moduli
Electrodes
electrodes
218 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: Contribution to journalArticle

softening
Crystalline materials
anodes
Poisson ratio
Anodes
23 Citations
Diamond
Adhesion
Strombus or kite or diamond
Diamonds
Friction
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: Chapter in Book/Report/Conference proceedingConference contribution

Adatoms
Graphite
Graphene
adatoms
fuel cells
101 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: Contribution to journalArticle

Graphite electrodes
Graphite
electric batteries
graphite
lithium
46 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: Contribution to journalArticle

Ions
Electrodes
electrodes
Cracks
ions
151 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: Contribution to journalArticle

Graphite
Intercalation
Lithium
intercalation
modulus of elasticity

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: Chapter in Book/Report/Conference proceedingConference contribution

Diamond
Tribology
Diamonds
Carbon
Coatings
2009
118 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: Contribution to journalArticle

Magnesium
Prism
First-principles
Prisms
Dislocation
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: Contribution to journalArticle

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: Contribution to journalArticle

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: Contribution to journalArticle

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: Contribution to journalArticle

Alkenes
Aluminum
field theory (physics)
alkenes
Metals
9 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: Contribution to journalArticle

Polydispersity
Block copolymers
copolymers
Phase transitions
Polymers
17 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: Contribution to journalArticle

Nanoindentation
Indentation
Interfaces (computer)
Finite element method
Silicon
26 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: Contribution to journalArticle

surface stability
Diamond
Fluorine
Electronic structure
fluorine
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: Contribution to journalArticle

Grain boundary sliding
sliding
grain boundaries
Creep
Strain rate
2008
19 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: Contribution to journalArticle

Silicon
Aluminum
Shear stress
Tensile stress
Stick-slip
22 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: Contribution to journalArticle

diamonds
thin films
diamond films
mechanical properties
temperature
19 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: Chapter in Book/Report/Conference proceedingConference contribution

surface stability
Diamond
Fluorine
Electronic structure
fluorine
2007
40 Citations
stacking fault energy
Stacking faults
Aluminum
solutes
aluminum
8 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: Contribution to journalArticle

Green's functions
molecular dynamics
aluminum
silicon
stress distribution
59 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: Contribution to journalArticle

Grain boundary sliding
Molecular dynamics
Grain boundaries
Computer simulation
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: Chapter in Book/Report/Conference proceedingConference contribution

Automobile materials
Aluminum
Fuel cells
Engines
Grain boundary sliding