Panchapakesan Ganesh

Contact Details:

OAK RIDGE NATIONAL LABORATORY

PO BOX 2008 MS6494

OAK RIDGE TN 37831-6494

PHONE: +1-(865)-574-1999

EMAIL: ganeshp at ornl.gov

Education: Ph.D., Carnegie Mellon University (Advisor: Prof. Mike Widom)

Job Title: R&D Staff with the Center for Nanophase Materials Sciences (CNMS) at the Oak Ridge National Laboratory (ORNL)

Research: I perform research in theoretical and computational material science. My work involves heavy computing to study the electronic structure and derived physical/chemical properties of novel materials using an ab initio approach (i.e. based on quantum mechanics). I am also interested in developing multi-scale modeling capabilities within the center (e.g. fitting reactive force-fields (ReaxFF method), effective-Hamiltonian methods etc. to quantum datasets), to enable large-scale simulations. I am currently focused on understanding the physics/chemistry at the nanoscale occuring at solid-solid and solid-fluid interfaces as found in energy (batteries, supercapacitors) and ferroic materials (ferroelectrics, multiferroics) and catalytic systems (oxide or graphene supported nanoparticles).

Before joining the CNMS, I was a postdoctoral fellow with the FIRST-EFRC working on frontier energy storage materials. Prior to that, I worked at the Carnegie Institution for Science in Washington DC on technologically important materials called ferroelectrics and relaxors and studied novel phase-transitions in magnetic and molecular materials under high-pressure. I graduated from the Physics Department in Carnegie Mellon University where I worked on geometric frustration in amorphous metal alloys and phase transitions (liquid-liquid) in liquid and supercooled liquids.

Selected Publications:

1. "Understanding controls on interfacial wetting at epitaxial graphene: Experiment and theory", H. Zou, P. Ganesh et al, Phys. Rev. B 85, 035406 (2012)
2. "New compound formation and hydrogen-bonding enhancement and ordering in H₂S-H₂", T. Strobel, P. Ganesh et al, Phys. Rev. Lett. 107, 255503 (2011)
3. "Structure of iron-rich (Mg, Fe)SiO₃ post-perovskite", T. Yamanaka, W. L. Mao, P. Ganesh et al, (accepted in PNAS 2011)
4. "Effect of hydroxyls on the adsorption and activity of Au nano-particles on rutile surface", P. Ganesh , P. R. C. Kent and G. M. Veith, J. Phys. Chem. Lett. 2, 2918 (2011))
5. "Formation, characterization and dynamics of multi-shell carbon nano-structures from nano-diamonds using reactive force-fields", P. Ganesh and P. R. C. Kent, J. Appl. Phys. 110, 073506 (2011)
6. "Accurate static and dynamic properties of liquid- electrolytes for Li-ion batteries from ab initio molecular dynamics", P. Ganesh , De-en Jiang and P. R. C. Kent, Journal of Physical Chemistry B 115, 3085 (2011)
7. "Orbital-ordering driven ferroelasticity and large pressure induced volume collapse in PbCrO₃", P. Ganesh and R. E. Cohen, Phys. Rev. B 83, 172102 (2011)
8. "Origin of diffuse scattering in relaxor ferroelectrics", P. Ganesh , E. Cockayne et al, Phys. Rev. B 81, 144102 (2010)
9. "First-principles coexistence simulations of supercooled liquid silicon", P. Ganesh and M. Widom, Journal of Non-Crystalline Solids 357, 442 (2010)
10. "Liquid-liquid transition in supercooled silicon determined by first-principles simulation", P. Ganesh and M. Widom, Phys. Rev. Lett. 102, 075701 (2009) (chosen for Editor's suggestion)
11. "Finite-electric field study of pressure effects on polarization rotation in PbTiO₃", P. Ganesh and R. E. Cohen, MRS Proceedings, 1199, 1199-F11-06 doi:10.1557/PROC-1199-F11-06 (2009)
12. "First principles simulation of supercooled liquid alloys", M. Widom, P. Ganesh et al, J. Phys. Condens. Matter 20, 114114 (2008)
13. "Search for new piezoelectrics", P. Ganesh and R. E. Cohen, MRS Proceedings, 1110, 1110-C01-07 doi:10.1557/PROC-1110-C01-07 (2008)
14. "Origin of morphotropic phase boundaries in ferroelectrics", M. Ahart, M. Somayazulu, R. E. Cohen, P. Ganesh et al, Nature 451, 545-548 (31 January 2008)
15. "Pressure induced phase transition in PbTiO₃", P. Ganesh and R. E. Cohen, J. Phys: Condens. Matter 21, 064225 (2008)
16. "Ab initio simulations of geometrical frustration in supercooled liquid Fe and Fe-based metallic glass", P. Ganesh and M. Widom, Phys. Rev. B 77, 014205 (2008)
17. "Signature of nearly icosahedral structures in liquid and supercooled liquid copper", P. Ganesh and M. Widom, Phys. Rev. B 74, 134205 (2006)
18. "Empirical oscillating potentials for alloys from ab initio fits", M. Mihalkovic, C. L. Henley, M. Widom and P. Ganesh , arXiv:0802.2926 (2008)

Articles in Preparation:

1. "Dynamic properties of ethylene carbonate-dimethyl carbonate electrolyte mixtures for Li-ion batteries from ab initio molecular dynamics", P. Ganesh , P. R. C. Kent and De-en Jiang (in preparation)
2. "Insights into the solid electrolyte interphase formation from first principles molecular dynamics", P. Ganesh , P. R. C. Kent and De-en Jiang (in preparation)
3. "Reactive force-field development for supercapacitors and CO₂ sequestration", P. Ganesh , Lukas Vlcek, Adri-van Duin and P. R. C. Kent (in preparation)
4. "Ab initio molecular-dynamics study of PbTiO₃", P. Ganesh and R. E. Cohen (in preparation)

Patents:

"New Class of Pure Piezoelectric Materials", R. E. Cohen and P. Ganesh (2011)

Invited Talks:

Member: