1.6k citations · 2.6k across the 23 of their papers we have counts for
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Composition/structure directed search for new chalcogenide compounds
Alon Hever, Ohad Levy, Stefano Curtarolo +1
This work presents a simple scheme for finding new crystalline compounds by adapting structure types from neighbor atoms compounds. The approach is demonstrated for the selenide an…
aflow++: a C++ framework for autonomous materials design
C. Oses, M. Esters, D. Hicks +17
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades,…
The AFLOW Library of Crystallographic Prototypes: Part 3
David Hicks, Michael J. Mehl, Marco Esters +5
The AFLOW Library of Crystallographic Prototypes has been extended to include a total of 1,100 common crystal structural prototypes (510 new ones with Part 3), comprising all of th…
AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes
David Hicks, Cormac Toher, Denise C. Ford +5
The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFind…
The AFLOW Library of Crystallographic Prototypes: Part 2
David Hicks, Michael J. Mehl, Eric Gossett +5
Materials discovery via high-throughput methods relies on the availability of structural prototypes, which are generally decorated with varying combinations of elements to produce…
AFLOW-CHULL: Cloud-oriented platform for autonomous phase stability analysis
Corey Oses, Eric Gossett, David Hicks +10
prediction of phase stability of materials is a challenging practice, requiring knowledge of all energetically-competing structures at formation conditions. Lar…
AFLOW-SYM: Platform for the complete, automatic and self-consistent symmetry analysis of crystals
David Hicks, Corey Oses, Eric Gossett +6
Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials dev…
The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the d…
The structure and composition statistics of 6A binary and ternary crystalline materials
Alon Hever, Corey Oses, Stefano Curtarolo +2
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…
Combining the AFLOW GIBBS and Elastic Libraries for efficiently and robustly screening thermo-mechanical properties of solids
Cormac Toher, Corey Oses, Jose J. Plata +8
Thorough characterization of the thermo-mechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and it i…
The molybdenum-titanium phase diagram evaluated from ab-initio calculations
S. Barzilai, C. Toher, S. Curtarolo +1
The design of next generation β-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments…
Addressing the lattice stability puzzle in the computational determination of intermetallic phase diagrams
Shmuel Barzilai, Cormac Toher, Stefano Curtarolo +1
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explic…
Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases
Eric Perim, Dongwoo Lee, Yanhui Liu +8
Metallic glasses have attracted considerable interest in recent years due to their unique combination of superb properties and processability. Predicting bulk metallic glass former…
The AFLOW Library of Crystallographic Prototypes
Michael J. Mehl, David Hicks, Cormac Toher +4
An easily available resource of common crystal structures is essential for researchers, teachers, and students. For many years this was provided by the U.S. Naval Research Laborato…
Predicting Bulk Metallic Glass Forming Ability with the Thermodynamic Density of Competing Crystalline States
Eric Perim, Dongwoo Lee, Yanhui Liu +8
Despite two decades of studies, the formation of metallic glasses, very promising systems for industrial applications, still remains mostly unexplained. This lack of knowledge hind…
The AFLOW Standard for High-Throughput Materials Science Calculations
Camilo E. Calderon, Jose J. Plata, Cormac Toher +8
The Automatic-Flow ( AFLOW ) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of so…
Thermodynamic properties of titanium from ab-initio calculations
Uri Argaman, Eitan Eidelstein, Ohad Levy +1
The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found t…
High-Throughput Computational Screening of thermal conductivity, Debye temperature and Grüneisen parameter using a quasi-harmonic Debye Model
Cormac Toher, Jose J. Plata, Ohad Levy +4
The quasi-harmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational science (Automatic Gibbs Library, AG…
A RESTful API for exchanging Materials Data in the AFLOWLIB.org consortium
Richard H. Taylor, Frisco Rose, Cormac Toher +3
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 constru…
Stable ordered structures of binary technetium alloys from first principles
Ohad Levy, Junkai Xue, Shidong Wang +2
Technetium, element 43, is the only radioactive transition metal. It occurs naturally on earth in only trace amounts. Experimental investigation of its possible compounds is thus i…
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo, Wahyu Setyawan, Gus L. W. Hart +11
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastabl…
A high-throughput ab initio review of platinum-group alloy systems
Gus L. W. Hart, Stefano Curtarolo, Thaddeus B. Massalski +1
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 computatio…
Structure maps for hcp metals from first principles calculations
Ohad Levy, Gus Hart, Stefano Curtarolo
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…
Hafnium binary alloys from experiments and first principles
Ohad Levy, Gus L. W. Hart, Stefano Curtarolo
Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scan…