Members‎ > ‎

Muratahan Aykol

Muratahan Aykol

For an up-to-date list of publications, please visit my Google scholar profile.

Murat Aykol completed his Ph.D. in December 2015 and joined Kristin Persson's group at Lawrence Berkeley National Laboratory.


My research in Wolverton Group is focused on designing better energy storage materials including Li-ion and beyond Li-ion technologies using density functional theory (DFT) based models. Some of the topics I work on are:

  • Designing cathode coatings: I am particularly interested in thermodynamic protection mechanisms provided by oxide and fluoride materials. In a recent publication in Advanced Energy Materials, I have evaluated the thermodynamic aspects of HF-scavenging as a protection mechanism. You can read the paper here. Currently I am working on high-throughput design of coating materials.
  • Accurate DFT+U thermochemistry: Recently, I have developed a new DFT+U scheme where the Hubbard-U term depends on the local-environment of the transition metal ion it is applied to, described by the oxidation state of the metal and the anion surrounding it. This new approach called "Local environment dependent GGA+U" provides highly accurate formation and reaction energies. You can read the paper here.
  • Van der Waals Interactions in layered materialsIn a recent paper in J. Phys. Chem. C, we reveal the contribution of van der Waals interactions to the thermodynamic and structural properties of phases in the LixCoO2 system. You can read the paper here.
  • Magnesium/Lithium hybrid rechargeable batteries: In collaboration with researchers at KIST, we have showed how Mg2+ vs Li+ insertion chemistry can be controlled in a battery based on a Mg anode and Mo6S8 cathode by tuning the activity of Li+ in the battery. The optimized hybrid battery can be discharged remarkably fast with minimal loss in capacity. You can download and read the paper here.
Magnesium/Lithium Hybrid Rechargeable Batteries


Before joining the Wolverton group, I did experimental and theoretical investigations on structure – property relations in transition metal - metalloid based metallic glasses. I utilized Monte Carlo (MC) and Molecular Dynamics (MD) simulations to build the atomic structures. I spent some time on various types of MC simulation methods; namely, NVT/NPT Molecular MC to simulate liquids/glasses, reverse simulation methods (including both MC and MD at some level) to build atomic structures from diffraction data or predict effective interaction potentials, and site-exchange MC simulations to predict atomic ordering in intermetallics.


Ph.D. Materials Science and Engineering, Northwestern University, December 2015.

B.S. and M.S., Metallurgical and Materials Engineering, Middle East Technical University, 2008.


  • Yu, Y., Aykol, M.Wolverton, C. “Reaction thermochemistry of metal sulfides with GGA and GGA+U calculations” Physical Review B 92 (2015) 195118. [Link to PDF]
  • Aykol, M., Kim, S., Wolverton, C. “Van der Waals interactions in layered lithium cobalt oxides” The Journal of Physical Chemistry C 119 (2015) 19053. [Link to PDF]
  • Kim, S., Aykol, M., Wolverton, C. “Surface phase diagram and stability of (001) and (111) LiMn2O4 spinel oxides” Physical Review B 92 (2015) 115411. [Link to PDF]
  • Jaber-Ansari, L., Puntambekar, K.P., Kim, S., Aykol, M., Luo, L., Wu, J., Myers, B.D., Iddir, H., Russel, J.T., Saldana, S.J., Kumar, R., Thackeray, M.M., Curtiss, L.A., Dravid, V.P., Wolverton, C., Hersam, M.C. “Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene” Advanced Energy Materials 5 (2015) 1500646. [Link to PDF]
  • Aykol, M., Kirklin, S., Wolverton, C. “Thermodynamic aspects of cathode coatings for lithium-ion batteries” Advanced Energy Materials 4 (2014) 1400690. [Link to PDF]
  • Cho, J.,* Aykol, M.,* Kim, S.,* Ha, J., Wolverton, C., Chung, K.Y., Kim, K., Cho, B. “Controlling the intercalation chemistry to design high-performance dual-salt hybrid rechargeable batteries" Journal of the American Chemical Society 136 (2014) 16116. *Equal contribution [Link to PDF] [Open Access Article]
  • Aykol, M., Wolverton, C. “Local environment dependent GGA+U method for accurate thermochemistry of transition metal compounds” Physical Review B 90 (2014) 115105. [Link to PDF]
  • Saal, J.E., Kirklin, S., Aykol, M., Meredig, B., Wolverton, C. “Materials design and discovery with high-throughput density functional theory: The Open Quantum Mechanical Database (OQMD)” JOM 65 (2013) 1501. [Link to PDF] [Appeared on journal cover, highlighted on the Department of Energy (DOE) website]
  • Isitman N.A., Aykol M., Kaynak C. “Interactions at fiber/matrix interface in short fiber reinforced amorphous thermoplastic composites modified with micro- and nano-fillers” Journal of Materials Science 47 (2012) 702. [Link to PDF]
  • Aykol, M., Akdeniz, M.V., Mekhrabov, A.O.  “Solidification behavior, glass forming ability and thermal characteristics of soft magnetic Fe-Co-B-Si-Nb-Cu bulk amorphous alloys” Intermetallics 19 (2011) 1330. [Link to PDF] [Among Top 25 Hottest Article on Sciverse in 2011]
  • Aykol, M., Mekrabov, A.O., Akdeniz, M.V.  “A generalized polytetrahedral cluster approach to partial coordination numbers in binary metallic glasses” Philosophical Magazine 91 (2011) 2985. [Link to PDF]
  • Kucuk, I., Aykol, M., et al. “Effect of (Mo,W) substitution for Nb on glass forming ability and magnetic properties of Fe-Co-based bulk amorphous alloys fabricated by centrifugal casting” Journal of Alloys and Compounds 509 (2011) 2334. [Link to PDF]
  • Aykol, M., Mekhrabov, A.O., Akdeniz, M.V. “Effect of vanadium on atomic order and anti-phase boundary energies of B2-FeCo alloys” Intermetallics 18 (2010) 893. [Link to PDF]
  • Isitman, N.A., Aykol, M., Kaynak, C. “Nanoclay assisted strengthening of the fiber/matrix interface in functionally filled polyamide 6 composites” Composite Structures 92 (2010) 2181. [Link to PDF]
  • Aykol, M., Mekhrabov, A.O., Akdeniz, M.V. “Site selection and dissolution characteristics of alloying elements in aluminum-lean γ-TiAl” Metallurgical and Materials Transaction A 41 (2010) 267. [Link to PDF]
  • Isitman, N.A., Aykol, M., et al. “Interfacial strength in short glass fiber reinforced ABS/PA6 blends” Polymer Composites 31 (2010) 392. [Link to PDF]
  • Isitman, N.A.*, Aykol, M.* “Continuum micromechanics of estimating interfacial shear strength in short fiber composites” Composite Interfaces 17 (2010) 49. [Link to PDF] *Equal contribution
  • Gunduz, H.O., Isitman, N.A., Aykol, M., Kaynak, C. “Interfacial interactions and flammability of flame-retarded and short fiber-reinforced polyamides” Polymer - Plastics Technology and Engineering 48 (2009) 1046. [Link to PDF]
  • Aykol, M., Mekhrabov, A.O., Akdeniz, M.V. “Nano-scale phase separation in amorphous Fe-B alloys: atomic and cluster ordering” Acta Materialia 57 (2009) 171. [Link to PDF]
  • Aykol, M., Isitman, N.A., Firlar, E., Kaynak, C. “Strength of short fiber reinforced polymers: effect of fiber length distribution” Polymer Composites 29 (2008) 644. [Link to PDF]

I frequently use rank aggregation methods in computational materials design to tackle multi-objective optimization problems. I am also developing a material ranking python library that includes such rank aggregation / optimization methods, which can be found at