Anharmonic thermo-elasticity of tungsten from accelerated Bayesian adaptive biasing force calculations with data-driven force fields

Autor: Anruo Zhong, Clovis Lapointe, Alexandra M. Goryaeva, Jacopo Baima, Manuel Athènes, Mihai-Cosmin Marinica

Publikováno v: Physical Review Materials. 7

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6128c39c27bf9e7771def37e959b8921
https://doi.org/10.1103/physrevmaterials.7.023802

Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W

Autor: Thomas D. Swinburne, Alexandra Goryaeva, Jacopo Baima, Clovis Lapointe, Lisa Ventelon, Julien Dérès, Petr Grigorev, Mihai-Cosmin Marinica, James R. Kermode

Publikováno v: Physical Review Materials
Physical Review Materials, 2021, 5 (10), pp.103803. ⟨10.1103/PhysRevMaterials.5.103803⟩
Physical Review Materials, American Physical Society, 2021, 5 (10), pp.103803. ⟨10.1103/PhysRevMaterials.5.103803⟩

Data-driven, or machine learning (ML), approaches have become viable alternatives to semiempirical methods to construct interatomic potentials, due to their capacity to accurately interpolate and extrapolate from first-principles simulations if the t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf68d3c9c935f26c6efb49c566fe0726
https://hal.science/hal-03395915/document

Theoretical study of metal/silica interfaces: Ti, Fe, Cr and Ni on β-cristobalite

Autor: Alexey Koltsov, Jacopo Baima, Jacek Goniakowski, Jean-Michel Mataigne, Ha-Linh Thi Le, Claudine Noguera

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (37), pp.21453-21462. ⟨10.1039/D0CP03216F⟩

International audience; The understanding of interfacial effects and adhesion at oxide-metal contacts is of key importance in modern technology. Metal-silica interfaces specifically are relevant in electronics, catalysis and nanotechnology. However,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9a9a643e1e4528dc0a8bf2c64c38988
https://hal.archives-ouvertes.fr/hal-02985573/file/manuscriptPCCP.pdf

Surface thermodynamics of silicate compounds: the case of Zn

Autor: Jacopo, Baima, Jacek, Goniakowski, Claudine, Noguera, Alexey, Koltsov, Jean-Michel, Mataigne

Publikováno v: Physical chemistry chemical physics : PCCP. 21(24)

Silicate compounds are ubiquitous in nature and display a vast variety of structures and properties. Thin silicate films may also form under specific conditions at interfaces between metals and silica. In the present study, we focus on zinc silicate

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::591a3e7aba5fd286f960778805dc441b
https://pubmed.ncbi.nlm.nih.gov/31183489

Exchange Enhancement of the Electron–Phonon Interaction: The Case of Weakly Doped Two-Dimensional Multivalley Semiconductors

Autor: Jacopo Baima, Francesco Mauri, Betül Pamuk, Paolo Zoccante, Matteo Calandra

Publikováno v: Journal of the Physical Society of Japan
Journal of the Physical Society of Japan, Physical Society of Japan 日本物理学会, 2018, 87 (4), pp.041013. ⟨10.7566/JPSJ.87.041013⟩
Journal of the Physical Society of Japan, Physical Society of Japan 日本物理学会, 2018, 87 (4), pp.041013. 〈10.7566/JPSJ.87.041013〉
Journal of the Physical Society of Japan, 2018, 87 (4), pp.041013. ⟨10.7566/JPSJ.87.041013⟩

The effect of the exchange interaction on the vibrational properties and on the electron-phonon coupling were investigated in several recent works. In most of the case, exchange tends to enhance the electron-phonon interaction, although the motivatio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e4e440632ca6f5aab98363eb837de52
https://hal.archives-ouvertes.fr/hal-01777489/file/1712.00366.pdf