151 citations · 468 across the 9 of their papers we have counts for
10 papers
ORCHID: Connecting Finite-Temperature Thermodynamic Evidence to Computational Materials Discovery
Raymundo Arróyave, James E. Saal, Dongwon Shin
Finite-temperature phase stability is essential to materials discovery, but the evidence needed to describe it remains scattered across decades of literature. ORCHID organizes this…
HEACalculator: An Open-Source Python Tool for Thermodynamic Property Calculation and Solid Solution Prediction in High-Entropy Alloys
Doğuhan Sarıtürk, Yunus Eren Kalay, Raymundo Arróyave
High-entropy alloys (HEAs) have attracted sustained interest since their introduction by Cantor et al. and Yeh et al. because multi-principal-element compositions can exhibit unusu…
akaitools: A Python package for parsing and analyzing AkaiKKR electronic structure calculations
Doğuhan Sarıtürk, Raymundo Arróyave
The Korringa-Kohn-Rostoker (KKR) Green's function method is a first-principles electronic structure approach well suited to substitutionally disordered alloys through the Coherent…
On the Effect of Nucleation Undercooling on Phase Transformation Kinetics
José Mancias, Vahid Attari, Raymundo Arróyave +1
We carry out an extensive comparison between Johnson-Mehl-Avrami-Kolmogorov (JMAK) theory of first-order phase transformation kinetics and phase-field (PF) results of a benchmark p…
Efficient machine-learning model for fast assessment of elastic properties of high-entropy alloys
Guillermo Vazquez, Prashant Singh, Daniel Sauceda +5
We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high…
Phase stability and elastic properties in the system from first principles
Erik Gutiérrez-Valladares, Rurick Santos-Fragoso, Guillermo Vázquez-Tovar +5
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-…
Multi-Objective Bayesian Materials Discovery: Application on the Discovery of Precipitation Strengthened NiTi Shape Memory Alloys through Micromechanical Modeling
Alexandros Solomou, Guang Zhao, Shahin Boluki +5
In this study, a framework for the multi-objective materials discovery based on Bayesian approaches is developed. The capabilities of the framework are demonstrated on an example c…
Autonomous Efficient Experiment Design for Materials Discovery with Bayesian Model Averaging
Anjana Talapatra, Shahin Boluki, Thien Duong +3
The accelerated exploration of the materials space in order to identify configurations with optimal properties is an ongoing challenge. Current paradigms are typically centered aro…
Thermodynamic modeling of the Hf-Si-O system
Dongwon Shin, Raymundo Arróyave, Zi-Kui Liu
The Hf-O system has been modeled by combining existing experimental data and first-principles calculations results through the CALPHAD approach. Special quasirandom structures of $…
Thermodynamic properties of binary HCP solution phases from special quasirandom structures
Dongwon Shin, Raymundo Arróyave, Zi-Kui Liu +1
Three different special quasirandom structures (SQS) of the substitutional hcp binary random solutions (, 0.5, and 0.75) are presented. These structures are ab…