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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…