Speaker
Description
Guided design of metallic alloy materials,
such as high entropy alloys (HEA),
necessitates reliable prediction of equilibrium properties of solid
solutions. However, traditional methods based on density functional
theory (DFT) with semi-local exchange correlation (XC) functionals suffer
from systematic errors in the determination of the equilibrium volume,
which in turn leads to errors in other equilibrium quantities.
In this work, we apply a simple semi-empirical correction to the equation
of state, which enables us to considerably reduce the error in
the equilibrium volume. Moreover, taking into account thermal effects
of phonons and paramagnetic spin fluctuations, this approach is capable
of producing the equilibrium volume as a function of temperature.
Combined with the coherent potential approximation (CPA)
the methodology allows us to appreciably improve the accuracy of
predicted equilibrium properties of solid solutions when compared
to traditional approaches based on semi-local XC functionals.
We create a fully automatized workflow for calculating all necessary
quantities for estimating the solid solution strengthening within
a parameter-free phenomenological model and demonstrate that
the proposed lightweight scheme is suitable for efficient
high-throughput workflows for predicting rather complex alloy properties.
| Speaker Country | Austria |
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