Evolutionary Optimization of a Charge Transfer Ionic Potential Model for Ta/Ta-Oxide Heterointerfaces

Sasikumar, Kiran; Narayanan, Badri; Cherukara, Mathew; Kinaci, Alper; Sen, Fatih G.; Gray, Stephen K.; Chan, Maria K. Y.; Sankaranarayanan, Subramanian K. R. S.

doi:10.1021/acs.chemmater.7b00312

Title: Evolutionary Optimization of a Charge Transfer Ionic Potential Model for Ta/Ta-Oxide Heterointerfaces

Journal Article · Sun Mar 19 00:00:00 EDT 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.7b00312· OSTI ID:1372401

Sasikumar, Kiran ^[1]; Narayanan, Badri ^[1]; Cherukara, Mathew ^[1]; Kinaci, Alper ^[1]; Sen, Fatih G. ^[1]; Gray, Stephen K. ^[2];

^[2];

^[2]

Argonne National Lab. (ANL), Argonne, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, Chicago, IL (United States)

Heterostructures of tantalum and its oxide are of tremendous technological interest for a myriad of technological applications, including electronics, thermal management, catalysis and biochemistry. In particular, local oxygen stoichiometry variation in TaO_x memristors comprising of thermodynamically stable metallic (Ta) and insulating oxide (Ta₂O₅) have been shown to result in fast switching on the subnanosecond timescale over a billion cycles. This rapid switching opens up the potential for advanced functional platforms such as stateful logic operations and neuromorphic computation. Despite its broad importance, an atomistic scale understanding of oxygen stoichiometry variation across Ta/TaO_x heterointerfaces, such as during early stages of oxidation and oxide growth, is not well understood. This is mainly due to the lack of a unified interatomic potential model for tantalum oxides that can accurately describe metallic (Ta), ionic (TaO_x) as well as mixed (Ta/TaO_x interfaces) bonding environments simultaneously. To address this challenge, we introduce a Charge Transfer Ionic Potential (CTIP) model for Ta/Ta-oxide system by training against lattice parameters, cohesive energies, equations of state (EOS), elastic properties, and surface energies of the various experimentally observed Ta₂O₅ polymorphs (hexagonal, orthorhombic and monoclinic) obtained from density functional theory (DFT) calculations. The best CTIP parameters are determined by employing a global optimization scheme driven by genetic algorithms followed by local Simplex optimization. Our newly developed CTIP potential accurately predicts structure, thermodynamics, energetic ordering of polymorphs, as well as elastic and surface properties of both Ta and Ta₂O₅, in excellent agreement with DFT calculations and experiments. We employ our newly parameterized CTIP potential to investigate the early stages of oxidation and atomic scale mechanisms associated with oxide growth on Ta surface at various temperatures. Furthermore, the CTIP potential developed in this work is an invaluable tool to investigate atomic-scale mechanisms and transport phenomena underlying the response of Ta/TaO_x interfaces to external stimuli (e.g, temperature, pressure, strain, electric field etc.), as well as other interesting dynamical phenomena including the physics of switching dynamics in TaO_x based memristors and neuromorphic devices.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1372401

Journal Information:: Chemistry of Materials, Vol. 29, Issue 8; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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