Modelagem termodinâmica computacional de ligas multicomponentes cúbicas de corpo centrado para armazenagem de hidrogênio
Resumen
Recently, multicomponent metal alloys for hydrogen storage have drawn attention due to the possibility of exploring a large compositional field, which can
allow the control of storage properties by controlling the alloy composition, thus
satisfying the needs for each application. The laboratory of hydrogen in metals at
DEMa/UFSCar has vast experience in the synthesis, characterization, and evaluation of the properties of these alloys. The next step is to develop methods
and models to predict the thermodynamic properties that determine their operating conditions (pressure and temperature for absorption/desorption) based solely
on the chemical composition, aiming to improve the tools available to carry out
the design of alloys for storage of hydrogen with suitable properties for different
applications. Recently, Zepon et al. proposed a thermodynamic model to calculate pressure-composition-temperature (PCT) diagrams of multicomponent cubic
body-centered alloys (CCC). of sites, and the enthalpy of the phases is modeled
based on experimental data and calculated from ab initio through density functional theory (DFT). This master’s work aimed to add new chemical elements to the
recently proposed model through DFT calculations and to develop an open code
program for the calculation of PCT diagrams based on the model and the data
obtained by DFT. The elements Mg, Al, Sc, Mn, Fe, Co, Cu, Zn, Mo, and Pd were
incorporated into the model and their implementation in open-source software in
the Python programming language. Using this software, the alloys reported in
the literature were evaluated so that it was possible to observe that the alloys
of the TiVNbCr system are better described by the model, in addition to the fact
that some alloys containing Mg show a discrepancy between the crystal structure
observed experimentally and those obtained by the model.
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