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Mo, Yifei

Mo, Yifei
Assistant Professor
1137 Engineering Laboratory Building

News About This Professor


Ph.D., University of Wisconsin-Madison, 2010

Research Interests 

Computational materials science, computational materials design, multi-scale simulation, nanomaterials and nanostructures, energy storage systems, nano-mechanics, surfaces and interfaces.

Current Research Projects 

Computational Materials Design

Computational techniques based on first principles are capable of predicting many materials properties with little or no experimental input. Our research leverages an array of computational techniques to design materials with desirable properties. With the aid of supercomputers, computational materials design can significantly reduce the effort of synthesis and testing in the lab and can dramatically speed up the innovation and development of materials.

Multi-Scale Simulations of Materials

We develop advanced computational techniques for materials simulations across length and time scales. These techniques are used to investigate the effects of nanostructures and surfaces/interfaces on the properties and performance of materials. Computer modeling and simulations help us gaining unique insights that are difficult to be obtained from experiments alone.

Energy Storage Systems Beyond Li-ion Batteries

New battery systems, such as Li-Air, Li-S, Na-ion, are promising candidates for next generation energy storage systems with high energy density. However, these new battery systems suffer from deficiencies, such as poor cyclability, low coulombic efficiency, and low power density. Our goal is to identify materials problems that limit the battery performance and to overcome these problems through materials design.

Mechanics at Atomic-Scale, Nanoscale, and Mesoscale

Nanomaterials and nanostructures provide significantly improved strength, toughness, or ductility. We use computer simulations to reveal the mechanism of deformation and failure at these small length scales. We are particularly interested in mechanical problems in engineering applications, such as energy storage systems.

We are building a highly interdisciplinary group, and we welcome motivated students from a variety of background including Materials Science and Engineering, Physics, Chemical Physics, Chemistry, and Mechanical Engineering.


Professor Mo currently teaches or has taught the following courses:

  • ENMA 489A/ENMA 698A: Atomistic Modeling of Materials

Honors and Awards 

  • Hertz Fellowship, University of Wisconsin–Madison (2005)
  • Hosogoe Fellowship, Peking University (2004)

Selected Publications 

For a complete list of publications and citations, please visit Professor Mo's Google Scholar page.

Kang, SY., Mo, YF., Ong, SP., Ceder, G., “Nanoscale Stabilization of Sodium Oxides: Implications for Na–O2 Batteries”, Nano Letters, 14, 1016-1020 (2014)

Kang, SY., Mo, YF., Ong, SP., Ceder, G., “A facile mechanism for recharging Li2O2 in Li-O2 batteries” Chemistry of Materials, 25, 3328-3336 (2013)

Miara, L., Ong, SP., Mo, YF., Richards, WD., Park, YS., Lee, JM., Lee, HS., Ceder, G., “Effect of Rb and Ta doping on the ionic conductivity and stability of the garnet Li7+2x-y(La3-xRbx)(Zr2-yTay)O12 (0≤x≤0.375, 0≤y≤1) superionic conductor - a first principles investigation” Chemistry of Materials, 25, 3048-3055 (2013)

Mo, YF., Szlufarska, I., “Nanoscale heat transfer: Single hot contacts”. Nature Materials, 12, 9-11 (2013) News & Views

Ong, SP., Mo, YF., Richards, WD., Miara, L., Lee, HS., Ceder, G., “Phase stability, electrochemical stability and ionic conductivity in the Li10±1MP2X12 family of superionic conductors”. Energy and Environmental Science, 6, 148-156 (2013)

Mo, YF., Ong, SP., Ceder, G., “First principles study of the Li10GeP2S12 lithium super ionic conductor material” Chemistry of Materials, 24, 15-17 (2012)

Ong, SP., Mo, YF., Ceder, G., “Low hole polaron migration barrier in lithium peroxide”, Physical Review B, 85, 081105 (2012)

Mo, YF., Ong, SP., Ceder, G., “First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery ”, Physical Review B, 84, 205446 (2011)

Mo, YF., Stone, D., Szlufarska, I., “Strength of ultrananocrystalline diamond controlled by friction of buried interfaces”. Journal of Physics D: Applied Physics, 44, 405401 (2011)

Mo, YF., Szlufarska, I., “Roughness picture of friction in dry nanoscale contacts”. Physical Review B, 81, 035405 (2010)

Mo, YF., Müser, MH., Szlufarska, I., “Origin of the isotope effect on solid friction”. Physical Review B, 80, 155438 (2009)

Mo, YF., Turner, KT., Szlufarska, I., “Friction laws at the nanoscale”. Nature, 457, 1116-1119 (2009)

Mo, YF., Szlufarska, I., “Simultaneous enhancement of toughness, ductility, and strength of nanocrystalline ceramics at high strain-rates”. Applied Physics Letters, 90, 181926 (2007)


Selected Presentations 

Mo, YF., Ong, SP., Richards, WD., Miara, L., Lee, HS., Ceder, G., “First Principles Investigations of the Li10GeP2S12 Superionic Conductor and Related Material”, Materials Research Society, San Francisco (2013)

Mo, YF., Ong, SP., Ceder, G., “First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductors Material”, International Meeting of Li-ion Battery, Jeju, Korea (2012)

Mo, YF., Ong, SP., Ceder, G., “First Principles Calculations on the Atomic-scale and Engineering Limitations of Li-Air Batteries”, American Chemical Society, San Diego (2012) (Invited)

Mo, YF., Ong, SP., Ceder, G., “Oxygen evolution reaction of lithium peroxide in the lithium-air battery: a first principles study”, Materials Research Society, Boston (2011)

Mo, YF., Ong, SP., Ceder, G., “Oxygen evolution reaction of lithium peroxide in the lithium-air battery: a first principles study”, Electrochemical Society, Boston (2011)

Mo, YF., Stone, D., Szlufarska, I., “Controlling strength of nanocrystalline materials through friction of buried interfaces”, Materials Research Society, Boston (2010)

Mo, YF., Szlufarska, I., “Friction at the nanoscale”, Mohs Lecture by Placon, Rheology Research Center, University of Wisconsin, Madison (2009) Invited.

Mo, YF., Szlufarska, I., “Friction laws at the nanoscale”, Materials Research Society, San Francisco (2009)

Related News 

Leite, Mo Join MSE Faculty
Professors specialize in physical and computational materials science for sustainable energy applications. August 5, 2013