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Article
Illustrating an Effective Workflow for Accelerated Materials Discovery
Algorithmic materials discovery is a multidisciplinary domain that integrates insights from specialists in alloy design, synthesis, characterization, experimental methodologies, computational modeling, and opt...
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Article
Open AccessA physics informed bayesian optimization approach for material design: application to NiTi shape memory alloys
The design of materials and identification of optimal processing parameters constitute a complex and challenging task, necessitating efficient utilization of available data. Bayesian Optimization (BO) has gain...
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Article
Open AccessBayesian optimization with active learning of design constraints using an entropy-based approach
The design of alloys for use in gas turbine engine blades is a complex task that involves balancing multiple objectives and constraints. Candidate alloys must be ductile at room temperature and retain their yi...
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Article
Phase Stability Through Machine Learning
Understanding the phase stability of a chemical system constitutes the foundation of materials science. Knowledge of the equilibrium state of a system under arbitrary thermodynamic conditions provides valuable...
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Article
A perspective on Bayesian methods applied to materials discovery and design
For more than two decades, there has been increasing interest in develo** frameworks for the accelerated discovery and design of novel materials that could enable promising and transformative technologies. T...
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Article
On the Effect of Nucleation Undercooling on Phase Transformation Kinetics
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 problem on nucleation. To addr...
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Article
Review: additive manufacturing of pure tungsten and tungsten-based alloys
Tungsten is a refractory metal that has a wide range of applications in many fields. However, its high ductile-to-brittle transition temperature limits its processing and machining. While additive manufacturin...
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Article
The BAREFOOT Optimization Framework
This work presents a description of the Batch Reification/Fusion Optimization Framework (BAREFOOT). BAREFOOT is a Bayesian Optimization (BO) Framework that has been built specifically for the aim of material o...
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Article
Thermodynamics and Kinetics of High-Entropy Alloys
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Article
Uncertainty Quantification and Propagation in Computational Materials Science and Simulation-Assisted Materials Design
Significant advances in theory, simulation tools, advanced computing infrastructure, and experimental frameworks have enabled the field of materials science to become increasingly reliant on computer simulatio...
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Article
Open AccessOn the stochastic phase stability of Ti2AlC-Cr2AlC
The quest towards expansion of the M n+1AX n design space has been accelerated with the recent discovery of several solid solution and ordered phases ...
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Book and Conference Proceedings
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Chapter and Conference Paper
Calculation of Electronic Structure and Field Induced Magnetic Collapse in Ferroic Materials
We have performed ab inito electronic structure calculations and Monte Carlo simulations of FeRh, Mn3GaC and Heusler intermetallics alloys such as Ni-Co-Cr-Mn-(Ga, In, Sn) which are of interest for solid refriger...
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Chapter and Conference Paper
Alloy Design Strategies Through Computational Thermodynamics and Kinetics Approaches
In this work, we present an example in which computational thermodynamics and kinetics can be used, in conjunction with experiments and models for predicting the mechanical response of microstructure to design...
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Article
Computational Thermodynamics and Kinetics-Based ICME Framework for High-Temperature Shape Memory Alloys
Over the last decade, considerable interest in the development of High-Temperature Shape Memory Alloys (HTSMAs) for solid-state actuation has increased dramatically as key applications in the aerospace and au...
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Article
Complex magnetic ordering as a driving mechanism of multifunctional properties of Heusler alloys from first principles
First-principles calculations are used to study the structural, electronic and magnetic properties of (Pd, Pt)-Mn-Ni-(Ga, In, Sn, Sb) alloys, which display multifunctional properties like the magnetic shape-me...
