Publications

Displaying 76 - 81 of 81

Data-driven Discovery of 3D and 2D Thermoelectric Materials

June 26, 2018

Author(s)

Kamal Choudhary, Kevin Garrity, Francesca Tavazza

Abstract: In this work, we perform a systematic search for high-efficiency, three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT) calculations. Out of

Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms

May 8, 2018

Author(s)

Kamal Choudhary, Qin Zhang, Sugata Chowdhury, Nhan V. Nguyen, Zachary T. Trautt, Marcus W. Newrock, Faical Y. Congo, Andrew C. Reid, Francesca M. Tavazza

We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke Johnson potential

Techno Economic Analysis Constrained Machine Learning Predictions of Materials for High Pressure Hydrogen Compression

April 30, 2018

Author(s)

Jason R. Hattrick-Simpers, Kamal Choudhary, Claudio Corgnale

Here we present the results of using techno-economic analysis as constraints for machine learning guided studies of new metal hydride materials. Using existing databases for hydrogen storage alloys a regression model to predict the enthalpy of

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory

July 12, 2017

Author(s)

Kamal Choudhary, Irina Kalish, Ryan Beams, Francesca M. Tavazza

In this work, we introduce a simple criterion to identify two-dimensional (2D) materials based on the comparison between experimental lattice constant and lattice constant mainly obtained from Materials-Project (MP) density functional theory (DFT)

Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

January 31, 2017

Author(s)

Kamal Choudhary, Faical Y. Congo, Chandler A. Becker, Francesca M. Tavazza

Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of materials properties using such

Identification of the Crystal Symmetry in 1T' MoTe2 with Polarization-Resolved Second Harmonic Generation and Raman Scattering

October 13, 2016

Author(s)

Ryan Beams, Luiz Gustavo Cancado, Sergiy Krylyuk, Irina Kalish, Berc Kalanyan, Arunima Singh, Kamal Choudhary, Patrick Vora, Francesca M. Tavazza, Albert Davydov, Stephan J. Stranick

We study the crystal symmetry properties of few-layer 1T' MoTe2 using the polarization dependence of the second harmonic generation (SHG) and Raman scattering. Bulk 1T' MoTe2 is know to be inversion symmetric, however, we nd that the inversion symmetry is

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