10 / 33
Page 35
Notes:
conferenceseries
.com
Volume 3, Issue 2
ISSN: 2470-9905
Crystallography 2017
October 16-17, 2017
2
nd
International Conference on
October 16-17, 2017 | Chicago, USA
Applied Crystallography
Applications of crystallography data in force-field and density functional theory calculations: JARVIS
database
Kamal Choudhary
National Institute of Standards and Technology, USA
C
rystal structure information can be used to characterize material-properties using quantum density functional theory and
classical force-field calculations. JARVIS database is a part of Materials Genome Initiative at National Institute of Standards and
Technology (NIST) enabling users to access material property calculation data through easy web-interface. JARVIS-FF database
currently consists of 3248 entries including energetics and elastic property calculations and it is still increasing. We also include
computational tools for convex-hull plots for DFT and FF calculations. The data covers 1471 materials and 116 force-fields. A major
feature of this database is that the web interface offers easy look up tables to compare at a glance the results from different potentials
(for the same system). In addition, both the complete database and the software coding used in the process have been released for
public use online. JARVI-DFT database consists of more than 5000 DFT calculations for three-dimensional (3D) bulk and single
layer 2D materials data for structural, electronic and elastic properties. We use lattice-constant criteria to identify potentially novel
2D materials. We predicted at least 1485 2D materials based on relative error in lattice constants obtained from semi-local DFT and
Inorganic Crystal Structure Database (ICSD) data. We calculate exfoliation energy as a verification of our lattice-constant criteria.
Biography
Kamal Choudhary has expertise in molecular dynamics, density functional theory and machine-learning based calculations. He has built JARVIS database at NIST to enable
users access classical and quantum mechanical data of material free of cost to enable future materials discovery. He was graduated with PhD in Materials Science and
Engineering from University of Florida in 2015 under the guidance of Dr. Susan B Sinnott.
kamal.choudhary@nist.govKamal Choudhary, Struct Chem Crystallogr Commun, 3:2
DOI: 10.21767/2470-9905-C1-002
Figure-1: JARVIS database online