QUANTAS: a Python software for the analysis of thermodynamics and elastic behavior of solids from ab initio quantum mechanical simulations and experimental data

doi:10.1107/S1600576722000085

Paper

QUANTAS: a Python software for the analysis of thermodynamics and elastic behavior of solids from ab initio quantum mechanical simulations and experimental data

Published Feb 10, 2022 · G. Ulian, G. Valdrè

Journal of Applied Crystallography

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Abstract

This paper presents QUANTAS, an open-source Python-based software aimed at providing a fast, flexible and easy-to-use framework to calculate the thermodynamics and elastic properties of crystalline solids. QUANTAS could be of use for researchers involved in various fields of solid-state chemistry, physics and mineralogy.

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QUANTAS is a fast, flexible, and easy-to-use Python-based software for analyzing thermodynamics and elastic properties of crystalline solids from ab initio quantum mechanical simulations and experimental data.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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Paper

QUANTAS: a Python software for the analysis of thermodynamics and elastic behavior of solids from ab initio quantum mechanical simulations and experimental data

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References

Citations

High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications

Fluorite's thermodynamics and thermoelastic properties are well-defined at high pressures and temperatures, enhancing our understanding of this important technological material.

SEISMIC, a Python-based code of the quantas package to calculate the phase and group acoustic velocities in crystals

SEISMIC is a Python-based code that calculates sound wave propagation in crystalline materials, providing useful information for engineers and geophysicists.

Structural and Elastic Behaviour of Sodalite Na8(Al6Si6O24)Cl2 at High-Pressure by First-Principle Simulations

Sodalite is mechanically unstable at pressures above 15.6 GPa, with its elastic moduli being influenced by van der Waals interactions.