Mechanical Properties and Phase Stability of Monoborides using Density Functional Theory Calculations

Kim, Hyojung; Trinkle, Dallas R.

solubility limit Bf structure machine learning monoboride B27 structure phases polycrystalline mechanical properties ab-initio simulation Vegard's law stacking fault energy special quasirandom structure DFT

Year

2017

Source Name

pub_66_kim_mechanical

Contacts

Dallas Trinkle (dtrinkle@illinois.edu)

DOI

10.18126/M24S3J View on Datacite

Get the Data

This data demonstrates the Ti-monoborides with improved polycrystalline elastic properties such as Young's modulus and Pugh's ratio, and stacking fault energies. The lattice parameters, total energies and elastic constants of monoborides are computed using density functional theory