Structure of disordered TiO2 phases from ab initio based deep neural network simulations

Calegari Andrade, Marcos F.; Selloni, Annabella

doi:10.1103/physrevmaterials.4.113803

Structure of disordered TiO₂ phases from ab initio based deep neural network simulations

Journal Article · Thu Nov 05 00:00:00 EST 2020 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.4.113803· OSTI ID:1701740

Calegari Andrade, Marcos F. ^[1]; Selloni, Annabella ^[2]

Princeton Univ., NJ (United States); Princeton University
Princeton Univ., NJ (United States)

Amorphous TiO₂ (a-TiO₂) is widely used in many fields, ranging from photo-electrochemistry to bio-engineering, hence detailed knowledge of its atomic structure is of scientific and technological interest. Here we use an ab initio-based deep neural network potential (DP) to simulate large scale atomic models of crystalline and disordered TiO₂ with molecular dynamics. Our DP reproduces the structural properties of all (11) TiO₂ crystalline phases, predicts the densities and structure factors of molten and amorphous TiO₂ with only a few percent deviation from experiments, and describes the pressure dependence of the amorphous structure in agreement with recent observations. Furthermore, it can be extended to model additional structures and compositions and can be thus of great value in the study of TiO₂-based (nano-)materials.

View Accepted Manuscript (DOE)

Research Organization:: Princeton Univ., NJ (United States); Princeton University, NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-05CH11231; SC0007347; SC0019394

OSTI ID:: 1701740

Alternate ID(s):: OSTI ID: 1774028
OSTI ID: 1999131

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 11 Vol. 4; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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