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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 

Accelerated design and discovery of novel materials through computation

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 enhancement in multiple properties. With the aid of supercomputers, computational methods can significantly speed up the innovation and development of new materials. Our current efforts focus on solid-state batteries, solid oxide fuel cell, and various membrane materials.

Selected publications: Physical Chemistry Chemical Physics, 17, 18035-18044 (2015)Nature Materials, 14,1026–1031 (2015)Energy and Environmental Science, 6, 148-156 (2013)Chemistry of Materials, 24, 15-17 (2012)

Understanding interfaces in beyond Li-ion energy storage systems

The next-generation energy storage systems may be based on novel chemistries, such as all-solid-state, Li metal, Li-sulfur, and metal-oxygen, to achieve significantly higher energy density. Interfaces between the electrolyte and electrode materials in these batteries are often the key limiting factors and origins of failures. The degradation at interfaces causes poor cyclability, low coulombic efficiency, and premature failure in these new battery systems. We use state-of-the-art computation techniques to understand the limiting factors and failure mechanisms at the interfaces, and to computationally design solutions (such as novel coating materials) for these new energy technologies.

Selected publications: Journal of Materials Chemistry A, 4, 3253-3266 (2016) (Front cover); Advanced Energy Materials, (2016)ACS Applied Materials & Interfaces, 7, 23685-23693 (2015)Nano Letter, 15, 5755–5763 (2015)

Large-scale atomistic modeling

Large-scale atomistic modeling has the unique capability to capture complex materials phenomena, ranging from interfaces, nanostructures, to non-equilibrium dynamics. However, current large-scale modeling methods based on classical force fields have limited accuracy, transferability, and predictivity, while higher level ab initio methods are often limited in system size (hundreds of atoms) and time-scale (tens of ps). We aim to bridge the gap between ab initio methods and large-scale atomistic modeling. Integrating these techniques across different length scales enable us the unique capability to study complex processes with full atomistic details.

Selected publications: Nature, 457, 1116-1119 (2009)Nature Materials, 12, 9-11 (2013)Journal of Physics D: Applied Physics, 44, 405401 (2011)Applied Physics Letters, 90, 181926 (2007)

*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.



  • ENMA 300: Introduction to Materials and Their Applications
  • ENMA 461: Thermodynamics of Materials
  • ENMA 489A/ENMA 698A: Introduction to Computational Materials Science

Selected Publications 

1.     Kai He, Sen Zhang, Jing Li, Xiqian Yu, Qingping Meng, Yizhou Zhu#, Enyuan Hu, Ke Sun, Hongseok Yun, Xiao-Qing Yang, Yimei Zhu, Hong Gan, Yifei Mo#, Eric A. Stach, Christopher B. Murray, Dong Su, “Visualizing Nonequilibrium Lithiation of Spinel Oxide via In Situ Transmission Electron Microscopy”, Nature Communications, (in press)

2.     Yizhou Zhu, Xingfeng He, Yifei Mo*, “First Principles Study on Electrochemical and Chemical Stability of the Solid Electrolyte-Electrode Interfaces in All-Solid-State Li-ion Batteries”, Journal of Materials Chemistry A, 4, 3253-3266 (2016)   Featuredfront cover

3.     Fudong Han§, Yizhou Zhu, Xingfeng He#, Yifei Mo*, Chunsheng Wang*, “Electrochemical Stability of Li10GeP2S12 and Li7La3Zr2O12 Solid Electrolytes”,Advanced Energy Materials, (in press) (§ co first-authors)

4.     Zhi Deng, Yifei Mo, Shyue Ping Ong, “Computational Studies of Solid-State Alkali Conduction in Rechargeable Alkali-ion Batteries”, NPG Asia Materials, 8, e254 (2016)

5.     Yizhou Zhu, Xingfeng He, Yifei Mo*, “Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations”, ACS Applied Materials & Interfaces, 7, 23685-23693 (2015)

6.     Kai He, Feng Lin, Yizhou Zhu#, Xiqian Yu, Jing Li, Ruoqian Lin, Dennis Nordlund, Tsu-Chien Weng, Ryan M. Richards, Xiao-Qing Yang, Eric A. Stach, Yifei Mo*, Huolin L. Xin*, and Dong Su*, “Sodiation Kinetics of Metal Oxide Conversion Electrodes: a Comparative Study with Lithiation”, Nano Letter, 15, 5755–5763 (2015)

7.     Xingfeng He, Yifei Mo*, “Accelerated Materials Design of Na0.5Bi0.5TiO3 Oxygen Ionic Conductors Based on First Principles Calculations”, Physical Chemistry Chemical Physics, 17, 18035-18044 (2015)

8.     Yan E. Wang, William D. Richards, Shyue Ping Ong, Lincoln J. Miara, Jae Chul Kim, Yifei Mo and Gerbrand Ceder, “Design Principles for Solid-state Lithium Superionic Conductors”, Nature Materials, 14,1026–1031(2015)

9.     Yifei Mo, Shyue Ping Ong, Gerbrand Ceder, “Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations”, Chemistry of Materials, 26, 5208-5214 (2014)

10.  ShinYoung Kang, Yifei Mo, Shyue Ping Ong, Gerbrand Ceder, “Nanoscale Stabilization of Sodium Oxides: Implications for Na–O2 Batteries”, Nano Letters, 14, 1016-1020 (2014)

11.  ShinYoung Kang, Yifei Mo, Shyue Ping Ong, Gerbrand Ceder, “A facile mechanism for recharging Li2O2 in Li-O2 batteries”, Chemistry of Materials, 25, 3328-3336 (2013)

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

13.  Lincoln J Miara, Shyue Ping Ong, Yifei Mo, William Davidson Richards, Youngsin Park, Jae-Myung Lee, Hyo Sug Lee, Gerbrand Ceder, “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)

14.  Shyue Ping Ong, Yifei Mo, William Davidson Richards, Lincoln Miara, Hyo Sug Lee, Gerbrand Ceder, “Phase stability, electrochemical stability and ionic conductivity in the Li10±1MP2X12 family of superionic conductors”, Energy and Environmental Science, 6, 148-156 (2013)

15.  Yifei Mo, Shyue Ping Ong, Gerbrand Ceder, “First principles study of the Li10GeP2S12lithium super ionic conductor material”, Chemistry of Materials, 24, 15-17 (2012)

16.  Shyue Ping Ong, Yifei Mo, Gerbrand Ceder, “Low hole polaron migration barrier in lithium peroxide”, Physical Review B, 85, 081105 (2012)

17.  Yifei Mo, Shyue Ping Ong, Gerbrand Ceder, “First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery”, Physical Review B, 84, 205446 (2011)

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

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

20.  Yifei Mo, Martin H. Müser, Izabela Szlufarska, “Origin of the isotope effect on solid friction”, Physical Review B, 80, 155438 (2009)

21.  Yifei Mo, Kevin T. Turner, Izabela Szlufarska, “Friction laws at the nanoscale”,Nature, 457, 1116-1119 (2009)

22.  Yifei Mo, Izabela Szlufarska, “A molecular dynamics simulation of high strain-rate deformation in nanocrystalline silicon carbide”, edited by R. F. Cook et al., Materials Research Society Proceedings, 1021E, Warrendale, PA, 1021-HH04-02 (2007)

23.  M. Wojdyr, Y. Mo, E. Grzanka, S. Stelmakh, S. Gierlotka, Th. Proffen, TW. Zerda, B. Palosz, I. Szlufarska, “Transition of nc-SiC powder surface into grain boundaries during sintering by molecular dynamics simulation and neutron powder diffraction”,Zeitschrift fur Krystallographie, Suppl. 26, 255 (2007)

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


Selected Presentations 

•       Mo, YF., “Critical Roles of Interface Engineering in All-Solid-State Li-Ion Batteries: Insights from First Principles Calculations ”, ECS meeting, San Diego, CA (05/2016) (Invited)
•       Mo, YF., “Accelerating Materials Design and Discovery using Computational Approaches”, TechConnect World Innovation Conference, DC (05/2016) (Invited)
•       Mo, YF., “Design Solid Electrolyte with High Ionic Conductivity and Enhanced Stability using First Principles Computation”, ACS Meeting, San Diego, CA (03/2016) (Invited)
•       Mo, YF., “Understanding Solid Interfaces in All-Solid-State Li-ion Batteries: Insights from First Principles Computation”, ACS Meeting, San Diego, CA (03/2016) (Invited)

Related News 

MSE Research Reveals Unique Ionic Diffusion Mechanism in Super-Ionic Conductors  
Mo, He and Zhu devise an ‘ion transport highway’ for solid-state batteries. June 22, 2017

MSE Researchers Discover New Materials, New Research Direction for High-energy Li-metal Batteries
Yifei Mo and team push development of high-energy rechargeable lithium batteries. April 20, 2017

MSE Researchers Publish Series Study on All-Solid-State Batteries
Yifei Mo and team seek to improve all-solid-state Li-ion batteries. October 28, 2016

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