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Search Publications by: Francesca Tavazza (Fed)

Displaying 101 - 125 of 154

Reproducibility in density functional theory calculations of solids

March 25, 2016

Author(s)

Francesca Tavazza, Kurt Lejaeghere, Stefaan Cottenier, Gustav Bihlmayer

Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere et al. compared the

Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization

September 18, 2015

Author(s)

Zachary T. Trautt, Chandler A. Becker, Francesca M. Tavazza

The Materials Genome Initiative seeks to significantly decrease the cost and time of development and integration of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While the NIST

High Throughput Screening of Substrates for Synthesis and Functionalization of 2D Materials

August 26, 2015

Author(s)

Arunima Singh, Albert Davydov, Kiran Mathew, Richard G. Hennig, Francesca M. Tavazza

Several 2D materials have been synthesized experimentally, but many theoretically predicted 2D materials are yet to be synthesized. Here, we will review a density-functional theory based framework to enable high-throughput screening of suitable substrates

Sapphire as an ideal substrate and a dielectric layer for n-layer MoS2 thin films

August 5, 2015

Author(s)

Arunima Singh, Francesca M. Tavazza, Albert Davydov, Richard G. Hennig

Sapphire (α-Al2O3) is a common substrate for the growth of single- to few-layer MoS2 films, and as a high-κ dielectric gate oxide for 2D-MoS2 based transistors. Using density-functional theory calculations with a van der Waals functional we investigate the

Molecular dynamics investigation of the effects of tip-substrate interactions during nanoindentation

June 18, 2015

Author(s)

Francesca M. Tavazza, Thomas Senftle, Chenyu Zou, Chandler A. Becker, Adri van Duin

Nanoindentation in molecular dynamics simulations typically uses a much idealized indenter tip. This tip is often either a single sphere or collection of atoms, both of which are purely repulsive in their interactions with the substrate. It is also assumed

Sensitivity of gold nano conductors to voids, substitutions and electric field: ab initio results

January 16, 2015

Author(s)

Francesca M. Tavazza, Shmuel Barzilai, Lyle E. Levine

Gold nanowires are good candidates for nanoelectronics devices. A previous study has shown that the beryllium terminated BeO (0001) surface may be a useful platform for supporting nano gold conductors, since it preserves the nano-wire configuration and

Effect of wire configuration and point defects on the conductance of gold nano-conductors

February 28, 2014

Author(s)

Shmuel Barzilai, Francesca M. Tavazza, Lyle E. Levine

Gold nanowire (NW) chains are considered a good candidate for nanoelectronics devices because they exhibit remarkable structural and electrical properties. One promising nano-conductor candidate is called Hexa1. This NW configuration was found to

Considerations for choosing and using force fields and interatomic potentials in materials science and engineering

October 31, 2013

Author(s)

Chandler A. Becker, Francesca M. Tavazza, Zachary T. Trautt, Robert A. Buarque de Macedo

Atomistic simulations are increasingly important in scientific and engineering application. However, the chosen potential affects the simulation answer, sometimes significantly. Here we give some examples of this dependence and outline a set of

Disparate effects of an O2 internal impurity on the elongation and quantum transport of gold and silver nanowires

August 21, 2013

Author(s)

Shmuel Barzilai, Francesca M. Tavazza, Lyle E. Levine

In this work we investigated the effects of an internal O2 impurity on the conductance of elongated gold and silver nanowires (NWs) using density functional theory (DFT) calculations. We found that the O2 interacts with these metallic NWs very differently

Ab initio study of the mechanical and the transport properties of pure and contaminated silver nanowires

July 12, 2013

Author(s)

Shmuel Barzilai, Francesca M. Tavazza, Lyle E. Levine

The conductance and mechanical properties of pure and contaminated silver nanowires were studied using density functional theory (DFT) calculations. Several nanowires containing O2 on their surface were elongated along two different directions. All of the

Structure stability and electronic transport of gold nanowires on BeO (0001) surface

July 12, 2013

Author(s)

Shmuel Barzilai, Francesca M. Tavazza, Lyle E. Levine

Gold nanowire chains are considered a good candidate for nanoelectronics devices since they exhibit remarkable structural and electrical properties. For practical engineering devices, -wurtzite BeO may be a useful platform for supporting these nanowires

Sensitivity of gold nano conductors to common contaminations  ab initio results

May 29, 2013

Author(s)

Shmuel Barzilai, Francesca M. Tavazza, Lyle E. Levine

Gold nanowire chains are considered a good candidate for nanoelectronic devices because they exhibit remarkable structural and electrical properties. A previous study shows that the beryllium terminated BeO (0001) surface may be a useful platform for

The increase in conductance of a gold single atom chain during elastic elongation

February 7, 2013

Author(s)

Francesca Tavazza, Shmuel Barzilai, Douglas T. Smith, Lyle E. Levine

The conductance of monoatomic gold wires has been studied using ab initio calculations and the transmission was found to vary with the elastic strain. Counter-intuitively, the conductance was found to increase for the initial stages of the elongation