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View article: High entropy powering green energy: hydrogen, batteries, electronics, and catalysis
High entropy powering green energy: hydrogen, batteries, electronics, and catalysis Open
A reformation in energy is underway to replace fossil fuels with renewable sources, driven by the development of new, robust, and multi-functional materials. High-entropy materials (HEMs) have emerged as promising candidates for various gr…
View article: Beyond the four core effects: revisiting thermoelectrics with a high-entropy design
Beyond the four core effects: revisiting thermoelectrics with a high-entropy design Open
Beyond conventional design: unlocking thermoelectric potential for recuperating low-exergy industrial waste heat through high-entropy strategies and data-driven insights.
View article: Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange Open
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials a…
View article: Fermi energy engineering of enhanced plasticity in high-entropy carbides
Fermi energy engineering of enhanced plasticity in high-entropy carbides Open
Mechanical properties of a range of high-entropy rocksalt carbides are investigated via ab-initio modeling and experimental verification. It is found that elastic constants, hardness, and fracture resistance depend on the electronic struct…
View article: Materials design for hypersonics
Materials design for hypersonics Open
Hypersonic vehicles must withstand extreme conditions during flights that exceed five times the speed of sound. These systems have the potential to facilitate rapid access to space, bolster defense capabilities, and create a new paradigm f…
View article: Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange Open
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a federation of databases, enhancing the accessibility and discoverability of materials and chemi…
View article: Materials Design for Hypersonics
Materials Design for Hypersonics Open
Hypersonic vehicles must withstand extreme conditions during flights that exceed five times the speed of sound. These systems have the potential to facilitate rapid access to space, bolster defense capabilities, and create a new paradigm f…
View article: QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials
QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials Open
Disordered materials are attracting considerable attention because of their enhanced properties compared to their ordered analogs, making them particularly suitable for high-temperature applications. The feasibility of incorporating these …
View article: aflow++: a C++ framework for autonomous materials design
aflow++: a C++ framework for autonomous materials design Open
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) …
View article: aflow.org: A Web Ecosystem of Databases, Software and Tools
aflow.org: A Web Ecosystem of Databases, Software and Tools Open
To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it - all while considering the div…
View article: Machine learning modeling of superconducting critical temperature
Machine learning modeling of superconducting critical temperature Open
Superconductivity has been the focus of enormous research effort since its discovery more than a century ago. Yet, some features of this unique phenomenon remain poorly understood; prime among these is the connection between superconductiv…
View article: The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure
The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure Open
A metallic, covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an sp 3 carbon framework that acts as a diamond anvil cell by constraining the distance between parallel cis ‐polyacetylene ch…
View article: Roadmap on Machine learning in electronic structure
Roadmap on Machine learning in electronic structure Open
In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even compl…
View article: Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping
Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping Open
Application of artificial intelligence (AI), and more specifically machine learning, to the physical sciences has expanded significantly over the past decades. In particular, science-informed AI, also known as scientific AI or inductive bi…
View article: High-entropy ceramics: propelling applications through disorder
High-entropy ceramics: propelling applications through disorder Open
Disorder enhances desired properties, as well as creating new avenues for synthesizing materials. For instance, hardness and yield stress are improved by solid-solution strengthening, a result of distortions and atomic size mismatches. The…
View article: Automated coordination corrected enthalpies with AFLOW-CCE
Automated coordination corrected enthalpies with AFLOW-CCE Open
The computational design of materials with ionic bonds poses a critical\nchallenge to thermodynamic modeling since density functional theory yields\ninaccurate predictions of their formation enthalpies. Progress requires\nleveraging physic…
View article: OPTIMADE, an API for exchanging materials data
OPTIMADE, an API for exchanging materials data Open
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the…
View article: The OPTIMADE Specification
The OPTIMADE Specification Open
The Open Databases Integration for Materials Design (OPTIMADE) consortium aims to make materials databases interoperational by developing a common REST API. This repository contains the specification of the OPTIMADE API. optimade.rst: The …
View article: Discovery of high-entropy ceramics via machine learning
Discovery of high-entropy ceramics via machine learning Open
Although high-entropy materials are attracting considerable interest due to a combination of useful properties and promising applications, predicting their formation remains a hindrance for rational discovery of new systems. Experimental a…
View article: Universal fragment descriptors for predicting properties of inorganic crystals
Universal fragment descriptors for predicting properties of inorganic crystals Open
Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the rational combination of Machine Learning methods and materials databases. Here, d…
View article: Predicting superhard materials via a machine learning informed evolutionary structure search
Predicting superhard materials via a machine learning informed evolutionary structure search Open
The computational prediction of superhard materials would enable the in silico design of compounds that could be used in a wide variety of technological applications. Herein, good agreement was found between experimental Vickers hardnesses…
View article: Automated Computation of Materials Properties
Automated Computation of Materials Properties Open
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…