Atomistic Simulations and Potential Development
Density Functional Theory
First Principles Phase Stability Calculations
Phase Field Modeling
Phase Transformations, Diffusion, Solidification, Surface energy driven Processes
DTA/DSC/Dilatometry/X-ray Diffraction/Microscopy/Metals Processing
Phase-based Modeling tools
Atomistic Simulation and Potential Develop Tools
High-Throughput DFT Tools
JARVIS-Tools: This is a package of scripts used in generating and analyzing the datasets from JARVIS-DFT and JARVIS-FF data repositories.
JARVIS-Heterostructure: This is a set of tools for 2D materials in the JARVIS-DFT database. Some of the properties available are: work function, band-alignment, and heterostructure classification.
Infrastructure and Workflow Tools
Interatomic Potential Repository: This repository provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability.
JARVIS-FF: This force-fields (interatomic potentials) database is a collection of LAMMPS calculation-based data covering crystal structure, formation energy, phonon density of states, band structure, surface energy and defect formation energy. It is designed to help select the optimal force-field for the user’s application.
JARVIS-DFT: This is a DFT database of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.
Phase-Based Data Repository This is a community phase-based property database that includes a variety of experimental and computational multicomponent thermodynamic and kinetic. This database also includes NIST Diffusion Data Center ( a collection of diffusion references from 1960-1980)