Krishna Rajan
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View article: Benchmarking of Molecular Fingerprints for PFAS molecules
Benchmarking of Molecular Fingerprints for PFAS molecules Open
We present a computational approach and a refined annotated dataset for per- and polyfluoroalkyl substances (PFAS) classification that supports a comprehensive classification of all PFAS compounds from the U.S. Environmental Protection Age…
View article: Graph-Based Data Analysis for Building Chemistry–Phase Design Rules for High Entropy Alloys
Graph-Based Data Analysis for Building Chemistry–Phase Design Rules for High Entropy Alloys Open
The number and types of phases formed in high entropy alloys (HEAs) have significant impacts on the mechanical properties. While various machine learning approaches were developed for predicting whether an HEA is single or multiphase, chan…
View article: An Artificial Intelligence Platform for Automated PFAS Subgroup Classification: A Discovery Tool for PFAS Screening
An Artificial Intelligence Platform for Automated PFAS Subgroup Classification: A Discovery Tool for PFAS Screening Open
Since structural analyses and toxicity assessments have not been able to keep up with the discovery of unknown per- and polyfluoroalkyl substances (PFAS), there is an urgent need for effective categorization and grouping of PFAS. In this s…
View article: Introduction to Materials Informatics
Introduction to Materials Informatics Open
Krishna Rajan, Jörg Behler and Chris J. Pickard introduce the Materials Advances themed collection on Materials Informatics.
View article: Machine-Learning-Based Intelligent Framework for Discovering Refractory High-Entropy Alloys with Improved High-Temperature Yield Strength
Machine-Learning-Based Intelligent Framework for Discovering Refractory High-Entropy Alloys with Improved High-Temperature Yield Strength Open
Refractory high-entropy alloys (RHEAs) are a promising class of alloys that show elevated-temperature yield strengths and have potential to use as high-performance materials in gas turbine engines. However, exploring the vast RHEA composit…
View article: High-Throughput Computation of Li-based Battery Material Databases: Chemistry-Processing-Property Relationships
High-Throughput Computation of Li-based Battery Material Databases: Chemistry-Processing-Property Relationships Open
In this paper, we incorporate processing into the data driven property modeling of Li-based spinel battery materials. When considering spinel compounds of the form LiMe2O4 with Me as a metal or metals, there are 125,000 possible combinatio…
View article: New Generalized Informatics Framework for Development of Large Scale Virtual Battery Material Databases
New Generalized Informatics Framework for Development of Large Scale Virtual Battery Material Databases Open
In this paper, we introduce an approach for the prediction of capacity for over 100,000 spinel compounds relevant for battery materials, from which we propose the 20 most promising candidate materials. In the design of batteries, selecting…
View article: Machine-Learning-Based Intelligent Framework for Discovering Refractory High-Entropy Alloys with Improved High-Temperature Yield Strength
Machine-Learning-Based Intelligent Framework for Discovering Refractory High-Entropy Alloys with Improved High-Temperature Yield Strength Open
Refractory high-entropy alloys (RHEAs) are a promising class of alloys that show elevated-temperature yield strengths and have potential to use as high-performance materials in gas turbine engines. However, exploring the vast RHEA composit…
View article: A Database Framework for Rapid Screening of Structure-Function Relationships in PFAS Chemistry
A Database Framework for Rapid Screening of Structure-Function Relationships in PFAS Chemistry Open
This paper describes a database framework that enables one to rapidly explore systematics in structure-function relationships associated with new and emerging PFAS chemistries. The data infrastructure maps high dimensional information asso…
View article: A Database Framework for Rapid Screening of Structure-Function Relationships in PFAS Chemistry
A Database Framework for Rapid Screening of Structure-Function Relationships in PFAS Chemistry Open
This paper describes a database framework that enables one to rapidly explore systematics in structure-function relationships associated with new and emerging PFAS chemistries. The data infrastructure maps high dimensional information asso…
View article: Modularity Optimization for Fast Automated Detection of Solute Clusters in Atom Probe Tomography
Modularity Optimization for Fast Automated Detection of Solute Clusters in Atom Probe Tomography Open
Journal Article Modularity Optimization for Fast Automated Detection of Solute Clusters in Atom Probe Tomography Get access Arpan Mukherjee, Arpan Mukherjee Department of Materials Design and Innovation, University at Buffalo, Buffalo, NY …
View article: Data‐driven glass/ceramic science research: Insights from the glass and ceramic and data science/informatics communities
Data‐driven glass/ceramic science research: Insights from the glass and ceramic and data science/informatics communities Open
Data‐driven science and technology have helped achieve meaningful technological advancements in areas such as materials/drug discovery and health care, but efforts to apply high‐end data science algorithms to the areas of glass and ceramic…
View article: Coupling of First Principles and Machine Learning for High Throughput Calculation of Evaporation Fields
Coupling of First Principles and Machine Learning for High Throughput Calculation of Evaporation Fields Open
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View article: Machine Learning for Atomic Scale Chemical and Morphological Assessment
Machine Learning for Atomic Scale Chemical and Morphological Assessment Open
An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the ‘Save PDF’ action button.
View article: Topological Data Analysis for the Characterization of Atomic Scale Morphology from Atom Probe Tomography Images
Topological Data Analysis for the Characterization of Atomic Scale Morphology from Atom Probe Tomography Images Open
Atom probe tomography (APT) represents a revolutionary characterization tool for materials that combine atomic imaging with a time-of-flight (TOF) mass spectrometer to provide direct space three-dimensional, atomic scale resolution images …
View article: An informatics guided classification of miscible and immiscible binary alloy systems
An informatics guided classification of miscible and immiscible binary alloy systems Open
The classification of miscible and immiscible systems of binary alloys plays a critical role in the design of multicomponent alloys. By mining data from hundreds of experimental phase diagrams, and thousands of thermodynamic data sets from…
View article: Field Evaporation Behavior of Ternary Compound Semiconductor In<sub>x</sub>Al<sub>i-x</sub>N
Field Evaporation Behavior of Ternary Compound Semiconductor In<sub>x</sub>Al<sub>i-x</sub>N Open
III-nitride binary and ternary compound semiconductors are essential for the development of highfrequency and high-power electronic and optoelectronic devices operating in the ultraviolet spectral region due to their wide band gap and uniq…
View article: Tracking Structural Modifications from In-Situ Atom Probe Gas-Solid Reactions through Computational Homology
Tracking Structural Modifications from In-Situ Atom Probe Gas-Solid Reactions through Computational Homology Open
We have developed an in-situ reaction chamber for atom probe tomography (APT) to experimentally measure in-situ gas-surface reactions as a function of time, temperature, and pressure [1].We are able to look at a very broad range of gases a…
View article: Zooming in on Field Evaporation Behavior: A Time Depending Density Functional Theory Study
Zooming in on Field Evaporation Behavior: A Time Depending Density Functional Theory Study Open
Journal Article Zooming in on Field Evaporation Behavior: A Time Depending Density Functional Theory Study Get access Kaustubh Kaluskar, Kaustubh Kaluskar Indian Institute of Science Education and Research Bhopal, Department of Chemistry, …
View article: Impact of extreme electrical fields on charge density distributions in Al3Sc alloy
Impact of extreme electrical fields on charge density distributions in Al3Sc alloy Open
In this study, the authors investigated how extreme electrical fields affect charge distribution of metallic surfaces and bond character at the moment of evaporation. The surface structure and neighborhood chemistry were also studied as a …
View article: Extracting Chemistry – Property Relationships by Mining Atom Probe Evaporation Events
Extracting Chemistry – Property Relationships by Mining Atom Probe Evaporation Events Open
Journal Article Extracting Chemistry – Property Relationships by Mining Atom Probe Evaporation Events Get access Scott Broderick, Scott Broderick Department of Materials Design and Innovation, University at Buffalo – State University of Ne…
View article: Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: an informatics framework for materials design
Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: an informatics framework for materials design Open
A data driven methodology is developed for tracking the collective influence of the multiple attributes of alloying elements on both thermodynamic and mechanical properties of metal alloys. Cobalt-based superalloys are used as a template t…
View article: Development of Quantitative Standards for Atom Probe Reconstruction Parameters for Analysis of Interfacial Chemistry
Development of Quantitative Standards for Atom Probe Reconstruction Parameters for Analysis of Interfacial Chemistry Open
The present work is aimed at developing a standard for defining reconstruction parameters for optimal voxel and chemical thresholds.We develop quantitative techniques for the detection of sharp chemical interfaces from the APT outputs of 3…
View article: Ion-irradiation-induced clustering in W–Re and W–Re–Os alloys: A comparative study using atom probe tomography and nanoindentation measurements
Ion-irradiation-induced clustering in W–Re and W–Re–Os alloys: A comparative study using atom probe tomography and nanoindentation measurements Open
This study examines clustering and hardening in W–2 at.% Re and W–1 at.% Re–1 at.% Os alloys induced by 2 MeV W+ ion irradiation at 573 and 773 K. Such clusters are known precursors to the formation of embrittling precipitates, a potential…
View article: Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation
Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation Open
In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured wi…