Non-Arrhenius diffusion in bcc titanium: vacancy-interstitialcy model

G. Smirnov

doi:10.1103/PhysRevB.102.184110

Publications

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Non-Arrhenius diffusion in bcc titanium: vacancy-interstitialcy model

Physical Review B: Condensed Matter and Materials Physics. 2020. Vol. 102. P. 184110-1–184110-8.

Smirnov G.

Anomalous diffusion in some bcc metals is the long-standing topic in material science. In this work, I obtain the temperature dependence of the self-diffusion coefficient in bcc titanium directly from molecular dynamics (MD) calculation. MD simulations indicate that both vacancies and self-interstitials contribute to diffusivity in bcc Ti. The resultant self-diffusion coefficient is non-Arrhenius, but shows less curvature than observed in most experiments.

Research target: Physics

Language: English

DOI

Keywords: anomalous diffusion molecular dynamics

Publication based on the results of:

Methods for the analysis of the supercomputer efficiency, novel parallel algorithms for molecular dynamics calculations and modeling of transport processes in liquids and biomembranes (2020)

Triplet Correlations in Superconductor/Antiferromagnet Heterostructures: Dependence on Type of Antiferromagnetic Ordering

Bobkov G. A., Bobkov G. A., Bobkova I. V. et al., Journal of Superconductivity and Novel Magnetism 2025 Vol. 38 Article 239

In recent years, a number of studies have predicted the emergence of a nontrivial proximity effect in superconductor/antiferromagnet (S/AF) heterostructures. This effect is of considerable interest for the efficient integration of antiferromagnetic materials into the fields of superconducting spintronics and electronics. A key element of this proximity effect is the Néel triplet correlations, initially predicted ...

Added: July 2, 2026

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The miniaturization of superconducting electronics demands precise control over quasiparticle dynamics at the nanoscale. Understanding and controlling quasiparticle dynamics is essential for advancing superconducting electronics, particularly as device dimensions approach the nanoscale. Here we present direct experimental evidence for the quasiparticle-to-supercurrent conversion in planar SN-N-NS Josephson nanobridges with submicron electrodes. By employing a versatile measurement ...

Added: July 2, 2026

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Added: July 2, 2026

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Added: June 26, 2026

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Added: June 25, 2026

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Added: June 25, 2026

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Added: June 23, 2026

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Added: June 22, 2026

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И.А. Бакунина, В.Ф. М., А.В. Ш. et al., Геомагнетизм и аэрономия 2025 Т. 65 № 9 С. 1363–1373

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Added: June 22, 2026

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Г. Г. Бондаренко, Кристя В. И., Савичкин Д. О. et al., Поверхность. Рентгеновские, синхротронные и нейтронные исследования 2026 № 4 С. 29–36

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Added: June 20, 2026

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Supervised machine learning is successfully applied to the study of critical phenomena and allows us to obtain a numerical estimate of the phase transition temperature and the correlation length exponent. We discuss the influence of possible systematic errors, as well as statistical errors, on the accuracy of such numerical estimates. Errors in the training and ...

Added: June 16, 2026

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Вишняков Г. Н., Левина Э. Ю., Minaev V., Измерительная техника 2025 Т. 74 № 2 С. 20–27

Качество формируемого оптической системой изображения определяется её частотно-контрастной характеристикой или коэффициентами передачи модуляции на различных пространственных частотах. Для обеспечения единства измерений коэффициентов передачи модуляции и создания эталонной базы по воспроизведению, хранению и передаче единицы коэффициента передачи модуляции усовершенствован Государственный первичный эталон единиц оптической силы очковой оптики ГЭТ 205-2013 в части воспроизведения единицы коэффициентов передачи модуляции ...

Added: June 15, 2026

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Filippova A. V., Yurchenko N. Y., Smirnov S. A. et al., Journal of Alloys and Compounds 2026 No. 1074 Article 189162

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Added: June 12, 2026

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Springer, 2026.

The book presents the proceedings of the 13th International Conference on Frontiers of Intelligent Computing: Theory and Applications (FICTA 2024), held at Intelligent Systems Research Group (ISRG), London Metropolitan University, London, United Kingdom, during June 6–7, 2025. Researchers, scientists, engineers and practitioners exchange new ideas and experiences in the domain of intelligent computing theories with ...

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N.S. Artekha, D.R. Shklyar, Physics of Plasmas 2026 Vol. 33 No. 6 Article 062105

The peculiarities of resonant interaction between slow extraordinary (SE) waves and relativistic electrons have been studied. General equations of motion of relativistic electrons in the field of SE wave and a uniform ambient magnetic field are derived. Conditions of applicability of the isolated resonance approximation are elucidated. In this approximation, the equations of motion are reduced to one-dimensional set of ...

Added: June 6, 2026

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Khnkoian G., Galigerov V., Grishichkin Y. et al., , in: Parallel Computational Technologies, 19th International Conference, PCT 2025, Moscow, Russia, April 8–10, 2025, Revised Selected Papers. (CCIS, volume 2891)Vol. 2891.: Springer, 2026. P. 532–545.

This work presents atomic-scale modeling of the perturbed flow of a Lennard-Jones fluid in a quasi-two-dimensional system containing one billion atoms. A statistically stationary flow regime corresponding to a Reynolds number of Re ≈ 1000 has been achieved, the flow structure has been analyzed, and the energy spectrum of velocities has been calculated. The results ...

Added: May 19, 2026

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Anna S. Bodrova, Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2026 Vol. 113 No. 4 Article 045403

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Added: April 5, 2026

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Pisarev V., Panov M., , in: Supercomputing: 9th Russian Supercomputing Days, RuSCDays 2023, Moscow, Russia, September 25–26, 2023, Revised Selected Papers, Part II* 2.: Springer, 2023. P. 209–222.

Molecular simulations and molecular dynamics in particular are among the most performance-demanding computational methods. As the scale of simulations increases, the task of processing the simulation results becomes a computationally-hungry problem as well. The usual approach to build easy-to-use post-processing tools is based on providing an interface to a high-performance library called from a scripting ...

Added: November 11, 2025

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Aliper E., Ryzhov I., Obukhova P. et al., Biochimica et Biophysica Acta - Biomembranes 2026 Vol. 1868 No. 1 Article 184472

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Added: October 20, 2025

Diverse Interactions of Sterols with Amyloid Precursor Protein Transmembrane Domain Can Shift Distribution Between Alternative Amyloid-β Production Cascades in Manner Dependent on Local Lipid Environment

Volynsky P., Urban A., Pavlov K. et al., International Journal of Molecular Sciences 2025 Vol. 26 No. 2 Article 553

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Added: October 12, 2025

Effect of the Cut-Off Radius of the Interatomic Potential on the Surface Tension of n-Nonane in the SAFT-γ Mie Model

Smirnov O. M., Pisarev V., Lenev D. Y., Russian Journal of Physical Chemistry A 2024 Vol. 98 No. 14 P. 3384–3388

Vapor–liquid surface tension is calculated on the evaporation curve of n-nonane in the SAFT-γ Mie model. The calculations are made via molecular dynamics for temperatures in the range of 410 to 505 K. The effect the cutoff radius of the interparticle interaction potential in the model has on the coefficient of surface tension and the ...

Added: June 25, 2025

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Anna S. Bodrova, Osinsky A., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2025 Vol. 111 No. 3 Article 035402

We investigate both ensemble and time-averaged mean-squared displacements of particles in a polydisperse granular system in a homogeneous cooling state and derive rigorous analytical expressions valid both at short and long time scales. The discrepancies in ensemble and time-averaged mean-squared displacements indicate ergodicity breaking in granular systems consisting of an arbitrary number of species of ...

Added: March 5, 2025