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5 papers · 2 filters
AFLUX: The LUX materials search API for the AFLOW data repositories
Frisco Rose, Cormac Toher, Eric Gossett +4
Automated computational materials science frameworks rapidly generate large quantities of materials data useful for accelerated materials design. We have extended the data oriented…
Accurate tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles
Pino D'Amico, Luis A. Agapito, Alessandra Catellani +5
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computa…
Phonon anharmonicity and negative thermal expansion in SnSe
Dipanshu Bansal, Jiawang Hong, Chen W. Li +5
The anharmonic phonon properties of SnSe in the Pnma phase were investigated with a combination of experiments and first-principles simulations. Using inelastic neutron scattering…
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…
Dislocation climb models from atomistic scheme to dislocation dynamics
Xiaohua Niu, Tao Luo, Jianfeng Lu +1
We develop a mesoscopic dislocation dynamics model for vacancy-assisted dislocation climb by upscalings from a stochastic model on the atomistic scale. Our models incorporate micro…