97 citations · 504 across the 13 of their papers we have counts for
13 papers
Analytical Gradient-Based Optimization of CALPHAD Model Parameters
Courtney Kunselman, Brandon Bocklund, Richard Otis +1
The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional appr…
MaterialsMap: A CALPHAD-Based Tool to Design Composition Pathways through feasibility map for Desired Dissimilar Materials, demonstrated with RSW Joining of Ag-Al-Cu
Hui Sun, Bo Pan, Zhening Yang +6
Assembly of dissimilar metals can be achieved by different methods, for example, casting, welding, and additive manufacturing (AM). However, undesired phases formed in liquid-phase…
Additively manufactured Ni-20Cr to V functionally graded material: computational predictions and experimental verification of phase formations
Beril Tonyali, Hui Sun, Brandon Bocklund +5
A database for the Cr-Ni-V system was constructed by modeling the binary Cr-V and ternary Cr-Ni-V systems using the CALPHAD approach aided by density functional theory (DFT)-based…
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…
Thermodynamic modeling with uncertainty quantification in the Nb-Ni system using the upgraded PyCalphad and ESPEI
Hui Sun, Shun-Li Shang, Rushi Gong +3
The Nb-Ni system has been remodeled with uncertainty quantification (UQ) by using the presently upgraded software tools of PyCalphad and ESPEI that contain the new capability to mo…
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…