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Publications

Search Publications by Francesca Tavazza

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Displaying 1 - 25 of 52

Uncertainty Quantification of Atomistic (DFT and MD), Mesoscale (PFM) and Continuum (CALPHAD) Methods and the Impact on Thermodynamic Models of Metals: A Review

March 5, 2021
Author(s)
Gabriel Joshua, Noah Paulson, Thien Duong, Francesca Tavazza, Chandler Becker, Santanu Chaudhuri, Stan Marious
Design of improved metals relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct. In particular, atomistic methods such as Density Functional Theory (DFT) and Molecular Dynamics (MD) have

Topological surface states of MnBi2Te4 at finite temperatures and at domain walls

February 24, 2021
Author(s)
Kevin F. Garrity, Sugata Chowdhury, Francesca Tavazza
MnBi2Te4 has recently been the subject of intensive study, due to the prediction of axion insulator, Weyl semimetal, and quantum anomalous Hall insulator phases, depending on the structure and magnetic ordering. Experimental results have con firmed some

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

November 12, 2020
Author(s)
Kamal Choudhary, Kevin F. Garrity, Andrew C. Reid, Brian DeCost, Adam Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, Aaron Kusne, Andrea Centrone, Albert Davydov, Francesca Tavazza, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei Kalinin, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, David Vanderbilt, Karin Rabe
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical force-fields (FF), and machine learning (ML) techniques

High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses

May 27, 2020
Author(s)
Kamal Choudhary, Kevin F. Garrity, Vinit Sharma, Adam J. Biacchi, Francesca M. Tavazza, Angela R. Hight Walker
In this work, combining high-throughput (HT) density functional perturbation theory and supervised machine learning approaches, we explored the territory of compounds with interesting infrared, piezoelectric and dielectric properties. We have computed Γ

Enhancing Materials Property Prediction by Leveraging Computational and Experimental Data using Deep Transfer Learning

November 22, 2019
Author(s)
Kamal Choudhary, Dipendra Jha, Ankit Agrawal, Alok Choudhary, Wei-keng Liao, Francesca M. Tavazza, Carelyn E. Campbell
The availability of huge collections of data from DFT-computations has spurred the interest of materials scientists in applying machine learning techniques to build models for fast prediction of materials properties. Such modeling practice has helped to

Materials Science in the AI age: high-throughput library generation, machine learning and a pathway from correlations to the underpinning physics

July 22, 2019
Author(s)
Kamal Choudhary, Aaron G. Kusne, Francesca M. Tavazza, Jason R. Hattrick-Simpers, Rama K. Vasudevan, Apurva Mehta, Ryan Smith, Lukas Vlcek, Sergei V. Kalinin, Maxim Ziatdinov
The use of advanced data analytics, statistical and machine learning approaches (‘AI’) to materials science has experienced a renaissance, driven by advances in computer sciences, availability and access of software and hardware, and a growing realization

Short-Range Charge Density Wave Order in TaS2

June 25, 2019
Author(s)
Jaydeep D. Joshi, Heather M. Hill, Sugata Chowdhury, Christos D. Malliakas, Francesca M. Tavazza, Utpal Chatterjee, Angela R. Hight Walker, Patrick M. Vora
2H-TaS2 undergoes a charge density wave (CDW) transition at T_CDW ~ 75 K, however key questions regarding the onset of CDW order remain under debate. In this study, we explore the CDW transition through a combination of temperature and excitation-dependent

High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields

September 7, 2018
Author(s)
Kamal Choudhary, Adam J. Biacchi, Supriyo Ghosh, Lucas M. Hale, Angela R. Hight Walker, Francesca M. Tavazza
In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic activities. FFs are

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

June 26, 2018
Author(s)
Kamal Choudhary, Kevin F. Garrity, Francesca M. 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

Probing the dielectric response of the interfacial buffer layer in epitaxial graphene via optical spectroscopy

November 28, 2017
Author(s)
Heather M. Hill, Albert F. Rigosi, Sugata Chowdhury, Yanfei Yang, Nhan V. Nguyen, Francesca M. Tavazza, Randolph E. Elmquist, David B. Newell, Angela R. Hight Walker
Monolayer epitaxial graphene (EG) is a suitable candidate for a variety of electronic applications. One advantage of EG growth on the Si face of SiC is that it develops as a single crystal, as does the layer below, referred to as the interfacial buffer

The structural phases and vibrational properties of Mo1-xWxTe2 alloys

September 1, 2017
Author(s)
Sean M. Oliver, Ryan Beams, Sergiy Krylyuk, Arunima Singh, Irina Kalish, Alina Bruma, Francesca M. Tavazza, Iris Stone, Stephan J. Stranick, Albert Davydov, Patrick M. Vora
The structural polymorphism in transition metal dichalcogenides (TMDs) provides exciting opportunities for developing advanced electronics. For example, MoTe2 crystallizes in the 2H semiconducting phase at ambient temperature and pressure, but transitions

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

Atom Probe Tomography Analysis of Ag Doping in 2D Layered Material (PbSe)5(Bi2Se3)3

September 7, 2016
Author(s)
Arunima Singh, Albert Davydov, Francesca M. Tavazza, Lincoln J. Lauhon, Xiaochen Ren, Mercouri G. Kanatzidis, Lei Fang
Impurity doping in two-dimensional (2D) materials can provide a route to tuning electronic properties, so it is important to be able to determine the distribution of dopant atoms within and between layers. Here we report the tomographic mapping of dopants

DFT investigation of early stages of nanoindentation of Ni

June 23, 2016
Author(s)
Francesca M. Tavazza, Lyle E. Levine
Density functional theory simulations of diamond tips indenting Ni surfaces are used to study the early stages of nanoindentation. Numerous complex interactions are observed, including Ni-surface deformation during tip approach, the attachment and