Title :

Machine learning surrogate models for strain-dependent vibrational properties and migration rates of point defects

Author(s) :

Lapointe, Clovis [Auteur]
Université Paris-Saclay
Swinburne, Thomas D. [Auteur]
Centre Interdisciplinaire de Nanoscience de Marseille [CINaM]
Proville, Laurent [Auteur]
Université Paris-Saclay
Becquart, Charlotte [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Mousseau, Normand [Auteur]
Département de Physique [Montréal]
Regroupement Québécois sur les Matériaux de Pointe [RQMP]
Marinica, Mihai-Cosmin [Auteur]
Université Paris-Saclay

Journal title :

Physical Review Materials

Abbreviated title :

Phys. Rev. Materials

Volume number :

6

Pages :

113803

Publisher :

American Physical Society (APS)

Publication date :

2022-11-29

ISSN :

2475-9953

English keyword(s) :

Harmonic approximation
defects
Machine Learning
vibrational entropy
attack frequency
migra- tion rates
energy-entropy correlations
compensation law

HAL domain(s) :

Chimie/Matériaux
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]

English abstract : [en]

Machine learning surrogate models employing atomic environment descriptors have found wide applicability in materials science. In our previous work, this approach yielded accurate and transferable predictions of the ...
Show more >Machine learning surrogate models employing atomic environment descriptors have found wide applicability in materials science. In our previous work, this approach yielded accurate and transferable predictions of the vibrational formation entropy of point defects for O(N) computational cost. The present study investigates the limits of data driven surrogate models in accuracy and applicability for vibrational properties. We propose an improvement of the accuracy by extending the fitting capacity of the model by increasing the dimension of the descriptor space. This is achieved by using a nonlinear relation between descriptors—target observables and when it is possible by including physical relevant information of the underlying energy landscape. The nonlinear extension is used to learn the formation entropy of defects with or without applied strain while including physical information, such as the minimum-saddle point sequences employed for the migration of point defects, is a key ingredient of transition state theory rate approximations. We find excellent predictive power after augmenting the dimensionality of the descriptor space, as demonstrated on large defect databases in α-iron and amorphous silicon based on semiempirical force fields. The current linear surrogate models are used to investigate the correlation between migration entropy and energy. Our approaches reproduce the Meyer-Neldel compensation law observed from direct calculations in amorphous Si systems. Moreover, the same abstract descriptor space representation for entropy and energy is then used for the statistical correlation analysis. For linear surrogate models, we show that the energy-entropy statistical correlations can be reinterpreted in descriptor space. This provides a simple statistical criterion for the marginal interpretation of the compensation law. More generally, the present work shows how linear surrogate models can accelerate high-throughput workflows, aid the construction of mesoscale material models, and provide new avenues for correlation analysis.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

European Project :

European Database for Multiscale Modelling of Radiation Damage

ANR Project :

Mesoscale models from massively parallel atomistic simulations: uncertainty driven, self-optimizing strategies for hard materials

Administrative institution(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Métallurgie Physique et Génie des Matériaux

Submission date :

2022-11-30T11:01:20Z
2022-11-30T14:22:41Z