31 citations · 31 across the 3 of their papers we have counts for
3 papers
Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI
Jorge Paz Soldan Palma, Rushi Gong, Brandon J. Bocklund +9
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in…
DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics Calculations
Yi Wang, Mingqing Liao, Brandon J. Bocklund +6
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFT…
An ab initio molecular dynamics exploration of associates in Ba-Bi liquid with strong ordering trends
Jianbo Ma, Shun-Li Shang, Hojong Kim +1
Fictive associates are widely used to describe and model liquid phases with strong ordering trends. However, little evidence is known about the assumed associates in most cases. In…