106 research outputs found
The structure and composition statistics of 6A binary and ternary crystalline materials
The fundamental principles underlying the arrangement of elements into solid
compounds with an enormous variety of crystal structures are still largely
unknown. This study presents a general overview of the structure types
appearing in an important subset of the solid compounds, i.e., binary and
ternary compounds of the 6A column oxides, sulfides and selenides. It contains
an analysis of these compounds, including the prevalence of various structure
types, their symmetry properties, compositions, stoichiometries and unit cell
sizes. It is found that these compound families include preferred
stoichiometries and structure types that may reflect both their specific
chemistry and research bias in the available empirical data. Identification of
non-overlapping gaps and missing stoichiometries in these structure populations
may be used as guidance in the search for new materials.Comment: 19 pages, 13 figure
A high-throughput ab initio review of platinum-group alloy systems
We report a comprehensive study of the binary systems of the platinum group
metals with the transition metals, using high-throughput first-principles
calculations. These computations predict stability of new compounds in 38
binary systems where no compounds have been reported in the literature
experimentally, and a few dozen of as yet unreported compounds in additional
systems. Our calculations also identify stable structures at compound
compositions that have been previously reported without detailed structural
data and indicate that some experimentally reported compounds may actually be
unstable at low temperatures. With these results we construct enhanced
structure maps for the binary alloys of platinum group metals. These are much
more complete, systematic and predictive than those based on empirical results
alone.Comment: 24 pages, 12 figure
Structure maps for hcp metals from first principles calculations
The ability to predict the existence and crystal type of ordered structures
of materials from their components is a major challenge of current materials
research. Empirical methods use experimental data to construct structure maps
and make predictions based on clustering of simple physical parameters. Their
usefulness depends on the availability of reliable data over the entire
parameter space. Recent development of high throughput methods opens the
possibility to enhance these empirical structure maps by {\it ab initio}
calculations in regions of the parameter space where the experimental evidence
is lacking or not well characterized. In this paper we construct enhanced maps
for the binary alloys of hcp metals, where the experimental data leaves large
regions of poorly characterized systems believed to be phase-separating. In
these enhanced maps, the clusters of non-compound forming systems are much
smaller than indicated by the empirical results alone.Comment: 7 pages, 4 figures, 1 tabl
A RESTful API for exchanging Materials Data in the AFLOWLIB.org consortium
The continued advancement of science depends on shared and reproducible data.
In the field of computational materials science and rational materials design
this entails the construction of large open databases of materials properties.
To this end, an Application Program Interface (API) following REST principles
is introduced for the AFLOWLIB.org materials data repositories consortium.
AUIDs (Aflowlib Unique IDentifier) and AURLs (Aflowlib Uniform Resource
locator) are assigned to the database resources according to a well-defined
protocol described herein, which enables the client to access, through
appropriate queries, the desired data for post-processing. This introduces a
new level of openness into the AFLOWLIB repository, allowing the community to
construct high-level work-flows and tools exploiting its rich data set of
calculated structural, thermodynamic, and electronic properties. Furthermore,
federating these tools would open the door to collaborative investigation of
the data by an unprecedented extended community of users to accelerate the
advancement of computational materials design and development.Comment: 22 pages, 7 figure
AFLOW-SYM: Platform for the complete, automatic and self-consistent symmetry analysis of crystals
Determination of the symmetry profile of structures is a persistent challenge
in materials science. Results often vary amongst standard packages, hindering
autonomous materials development by requiring continuous user attention and
educated guesses. Here, we present a robust procedure for evaluating the
complete suite of symmetry properties, featuring various representations for
the point-, factor-, space groups, site symmetries, and Wyckoff positions. The
protocol determines a system-specific mapping tolerance that yields symmetry
operations entirely commensurate with fundamental crystallographic principles.
The self consistent tolerance characterizes the effective spatial resolution of
the reported atomic positions. The approach is compared with the most used
programs and is successfully validated against the space group information
provided for over 54,000 entries in the Inorganic Crystal Structure Database.
Subsequently, a complete symmetry analysis is applied to all 1.7 million
entries of the AFLOW data repository. The AFLOW-SYM package has been
implemented in, and made available for, public use through the automated,
framework AFLOW.Comment: 24 pages, 6 figure
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The Effect of Microstructural Imperfections on Corrosion Fatigue of Additively Manufactured ER70S-6 Alloy Produced by Wire Arc Deposition
This study aims at evaluating the effect of microstructure imperfections on the corrosion fatigue performance of an ER70S-6 alloy produced by wire arc additive manufacturing (WAAM) process, in a 3.5% NaCl solution. For reference, a regular ST-37 alloy with relatively similar chemical composition was considered as a counterpart alloy. This was justified by the fact that the ER70S-6 alloy is usually used for conventional welding of ST-37 steel. The results obtained indicated that while the ST-37 alloy exhibited fatigue strength of 240 MPa in the corrosive solution, the additively manufactured ER70S-6 alloy showed fatigue strength of only 140 MPa. These differences were related to microstructural imperfections that are inherently produced during the WAAM process.</jats:p
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