First-principles calculations of hcp and rocksalt TiX (X=C,N) systems

Gunda, Naga Sri Harsha; Van der Ven, Anton

First-principles calculations VASP Ti simulation Titanium Interstitial alloys metals and alloys

Year

2018

Source Name

pub_49_gunda_firstprinciples

Contacts

Anton Van der Ven (avdv@ucsb.edu) Naga Sri Harsha Gunda (gunda@ucsb.edu)

DOI

10.18126/M22K94 View on Datacite

Get the Data

The dataset contains VASP calculations for various configurations enumerated using CASM code (https://github.com/prisms-center/CASMcode) in hcp and rocksalt TiX (X=C,N) alloys.