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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: The AFLOW Library of Crystallographic Prototypes: Part 4
The AFLOW Library of Crystallographic Prototypes: Part 4 Open
The AFLOW Library of Crystallographic Prototypes has been updated to include an additional 683 entries, which now reaches 1,783 prototypes. We have also made some changes to the presentation of the entries, including a more consistent defi…
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: A priori procedure to establish spinodal decomposition in alloys
A priori procedure to establish spinodal decomposition in alloys Open
Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temperature) and its microstructure (e.g., wavelength) often requ…
View article: AFLOW for alloys
AFLOW for alloys Open
Many different types of phases can form within alloys, from highly-ordered intermetallic compounds, to structurally-ordered but chemically-disordered solid solutions, and structurally-disordered (i.e. amorphous) metallic glasses. The diffe…
View article: Design rules for the thermal and elastic properties of rare-earth disilicates
Design rules for the thermal and elastic properties of rare-earth disilicates Open
Rare-earth silicates are the current standard material for use as environmental barrier coatings for SiC-based ceramic matrix composites as hot-section components in gas-turbine engines. Expanding the design space to all available rare-ear…
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: What is in a name: Defining “high entropy” oxides
What is in a name: Defining “high entropy” oxides Open
High entropy oxides are emerging as an exciting new avenue to design highly tailored functional behaviors that have no traditional counterparts. Study and application of these materials are bringing together scientists and engineers from p…
View article: What is in a Name: Defining -High Entropy- Oxides
What is in a Name: Defining -High Entropy- Oxides Open
High entropy oxides are emerging as an exciting new avenue to design highly tailored functional behaviors that have no traditional counterparts. Study and application of these materials are bringing together scientists and engineers from p…
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: Charting the complete elastic properties of inorganic crystalline compounds
Charting the complete elastic properties of inorganic crystalline compounds Open
The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the mate…
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: AFLOW-XtalFinder: a reliable choice to identify crystalline prototype
AFLOW-XtalFinder: a reliable choice to identify crystalline prototype Open
The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFinder package was developed to solve this problem. It symbolic…
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…