102 research outputs found
The Phase Diagram of all Inorganic Materials
Understanding how the arrangement of atoms and their interactions determine
material behavior has been the dominant paradigm in materials science. A
complementary approach is studying the organizational structure of networks of
materials, defined on the basis of interactions between materials themselves.
In this work, we present the "phase diagram of all known inorganic materials",
an extremely-dense complex network of nearly stable inorganic
materials (nodes) connected with tie-lines (edges) defining
their two-phase equilibria, as computed via high-throughput density functional
theory. We show that the degree distribution of this network follows a
lognormal form, with each material connected to on average 18% of the other
materials in the network via tie-lines. Analyzing the structure and topology of
this network has potential to uncover new materials knowledge inaccessible from
the traditional bottom-up (atoms to materials) approaches. As an example, we
derive a data-driven metric for the reactivity of a material as characterized
by its connectedness in the network, and quantitatively identify the noblest
materials in nature
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The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
The Open Quantum Materials Database (OQMD) is a high-throughput database currently consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD) and decorations of commonly occurring crystal structures. To maximise the impact of these data, the entire database is being made available, without restrictions, at www.oqmd.org/download. In this paper, we outline the structure and contents of the database, and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of compounds. This represents the largest comparison between DFT and experimental formation energies to date. The apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/atom. In order to estimate how much error to attribute to the DFT calculations, we also examine deviation between different experimental measurements themselves where multiple sources are available, and find a surprisingly large mean absolute error of 0.082 eV/atom. Hence, we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental uncertainties. Finally, we evaluate the stability of compounds in the OQMD (including compounds obtained from the ICSD as well as hypothetical structures), which allows us to predict the existence of ~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery, based on historical data available within the ICSD
CORE-PERIPHERAL TEMPERATURE GRADIENT AND BLOOD LACTATE LEVEL AS MARKERS OF PROGNOSIS IN CHILDREN WITH DENGUE
B-Type Natriuretic Peptide Levels Predict Ventricular Arrhythmia Post Left Ventricular Assist Device Implantation
Spontaneous breathing with continuous positive airway pressure after open intracardiac operations in infants
High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
Interruption of the aortic arch associated with deletion of chromosome 22q11 is associated with a subarterial and doubly committed ventricular septal defect in Japanese patients
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