by Alexander V Shapeev, Evgeny V Podryabinkin, Konstantin Gubaev, Ferenc Tasnádi, Igor A Abrikosov
Abstract:
A combination of quantum mechanics calculations with machine learning techniques can lead to a paradigm shift in our ability to predict materials properties from first principles. Here we show that on-the-fly training of an interatomic potential described through moment tensors provides the same accuracy as state-of-the-art ab initio molecular dynamics in predicting high-temperature elastic properties of materials with two orders of magnitude less computational effort. Using the technique, we investigate high-temperature bcc phase of titanium and predict very weak, Elinvar, temperature dependence of its elastic moduli, similar to the behavior of the so-called GUM Ti-based alloys (Sato et al 2003 Science 300 464). Given the fact that GUM alloys have complex chemical compositions and operate at room temperature, Elinvar properties of elemental bcc-Ti observed in the wide temperature interval 1100–1700 K is unique.
Reference:
Elinvar effect in beta-Ti simulated by on-the-fly trained moment tensor potential (Alexander V Shapeev, Evgeny V Podryabinkin, Konstantin Gubaev, Ferenc Tasnádi, Igor A Abrikosov), New Journal of Physics, IOP Publishing, volume 22, 2020.
Bibtex Entry:
@article{Shapeev2020-elinvar,
doi = {10.1088/1367-2630/abc392},
url = {https://doi.org/10.1088/1367-2630/abc392},
year = 2020,
month = {nov},
publisher = {{IOP} Publishing},
volume = {22},
number = {11},
pages = {113005},
author = {Alexander V Shapeev and Evgeny V Podryabinkin and Konstantin Gubaev and Ferenc Tasn{\'{a}}di and Igor A Abrikosov},
title = {Elinvar effect in beta-Ti simulated by on-the-fly trained moment tensor potential},
journal = {New Journal of Physics},
abstract = {A combination of quantum mechanics calculations with machine learning techniques can lead to a paradigm shift in our ability to predict materials properties from first principles. Here we show that on-the-fly training of an interatomic potential described through moment tensors provides the same accuracy as state-of-the-art ab initio molecular dynamics in predicting high-temperature elastic properties of materials with two orders of magnitude less computational effort. Using the technique, we investigate high-temperature bcc phase of titanium and predict very weak, Elinvar, temperature dependence of its elastic moduli, similar to the behavior of the so-called GUM Ti-based alloys (Sato et al 2003 Science 300 464). Given the fact that GUM alloys have complex chemical compositions and operate at room temperature, Elinvar properties of elemental bcc-Ti observed in the wide temperature interval 1100–1700 K is unique.}
}