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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 design, large-scale atomistic modeling, coupling between surfaces/interfaces/nanostructures and materials properties, and materials for energy storage and  conversion.

Current Research Projects 

Computational Materials Design

Computational techniques based on first principles are capable of predicting materials properties with little or no experimental input. In our research, we leverage an array of computational techniques to design new materials with desired properties. With the aid of supercomputers, computational methods can significantly speed up the innovation and development of materials.

Large-scale Atomistic Modeling

Quantum mechanical methods are often limited to atomistic systems with hundreds of atoms, while large-scale modeling methods based on empirical potentials have limited accuracy. In our research, we bridge the gap between accurate ab initio methods and large-scale atomistic modeling. Integrating these techniques across different length scales enable us to study complex atomistic structures, such as surfaces, interfaces, and nanostructures.

Energy Storage Systems Beyond Li-ion Batteries

New battery systems, such as Na-ion, Mg-ion, Li-S, and Metal-Air, have the potential to achieve higher energy density, but have poor performance in terms of cyclability, coulumbic efficiency, and/or power density. In our research, we study the fundamental materials problems in these new battery systems, and computationally design new materials to improve the battery performance.

We welcome highly motivated students and postdocs from all disciplines of science and engineering. Currently, we are a purely computational group collaborating extensively with other experimental groups.


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 

New Software Will Enhance Materials Science and Engineering’s Undergraduate Program
UMD wins one of six computational design toolkits from ASM International. June 9, 2015

Students Use UMD Supercomputer to Design, Test Materials
New course in computational materials design bridges theory and practice. August 12, 2014

Discover, Create, Deploy: Professors Contribute to Materials Genome Initiative
Maryland MSE professor, alumnus co-author white paper on enhancing “materials innovation infrastructure.” July 2, 2014

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