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Uncertainty Quantification in First-Principles Predictions of Harmonic Vibrational Frequencies of Molecules and Molecular Complexes
Holden L. Parks, Alan. J. H. McGaughey, Venkatasubramanian Viswanathan
Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantif…
Phase-field simulations of lithium dendrite growth with open-source software
Zijian Hong, Venkatasubramanian Viswanathan
Dendrite growth is a long-standing challenge that has limited the applications of rechargeable lithium metal electrodes. Here, we developed a grand potential based nonlinear phase-…
Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides
Gregory Houchins, Venkatasubramanian Viswanathan
Layered Li(Ni,Mn,Co,)O (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource…
Quantifying the Economic Case for Electric Semi-Trucks
Shashank Sripad, Venkatasubramanian Viswanathan
There has been considerable interest in the electrification of freight transport, particularly heavy-duty trucks to downscale the greenhouse-gas (GHG) emissions from the transporta…
Machine Learning Enabled Computational Screening of Inorganic Solid Electrolytes for Dendrite Suppression with Li Metal Anode
Zeeshan Ahmad, Tian Xie, Chinmay Maheshwari +2
Next generation batteries based on lithium (Li) metal anodes have been plagued by the dendritic electrodeposition of Li metal on the anode during cycling, resulting in short circui…
Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams and Associated Reaction Pathways for Chlorine Evolution
Vaidish Sumaria, Dilip Krishnamurthy, Venkatasubramanian Viswanathan
Density functional theory calculations can be used to identify dominant reaction mechanisms. However, the dominant reaction mechanism is sensitive to choice of the exchange correla…