najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2026-17-4-470-481najo-1909Research ArticlePHYSICSФИЗИКАCarbon diffusion in α-Ti and α2-Ti3AlДиффузия углерода в α-Ti и α2-Ti3Alhttps://orcid.org/0009-0008-0826-4074ГоревН. Д.GorevN. D.

Nikita D. Gorev

pr. Akademicheskii, 2/4, Tomsk, 634055; pr. Lenina, 36, Tomsk, 634050

 

nkgorev@gmail.comhttps://orcid.org/0000-0001-5099-3942БакулинА. В.BakulinA. V.

Alexander V. Bakulin 

pr. Akademicheskii, 2/4, Tomsk, 634055

bakulin@ispms.ruhttps://orcid.org/0000-0002-7155-3492КульковаС. Е.KulkovaS. E.

Svetlana E. Kulkova 

pr. Akademicheskii, 2/4, Tomsk, 634055; pr. Lenina, 36, Tomsk, 634050

kulkova@ispms.ruInstitute of Strength Physics and Materials Science of the Siberian Branch of the Russian Academy of Sciences; National Research Tomsk State UniversityRussian FederationInstitute of Strength Physics and Materials Science of the Siberian Branch of the Russian Academy of SciencesRussian Federation202631082026174470481Copyright © Gorev N.D., Bakulin A.V., Kulkova S.E., 20262026Горев Н.Д., Бакулин А.В., Кулькова С.Е.Gorev N.D., Bakulin A.V., Kulkova S.E.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/1909

The interstitial defect formation energies of carbon in various interstices, crystal orbital Hamilton populations, electron localization function, Voronoi volumes, and other characteristics in α-Ti and α2-Ti3Al were calculated by the projector augmented wave method. The climbing image nudged elastic band method was used to estimate migration barriers along paths between stable interstitials. The temperature-dependent diffusion coefficients of carbon were evaluated along two nonequivalent crystallographic directions (a and c) in α-Ti  and, for the first time, in α2-Ti3Al. The energetically preferred site in both α-Ti and α2-Ti3Al is an octahedral one, whose local environment contains only Ti atoms. This preference depends on material and is primarily due to low mechanical contribution to the defect formation energy in α-Ti and chemical one in the case of the alloy. The presence of Al leads to an increase in the defect formation energy in the alloy. In the case of α-Ti, the obtained diffusion coefficients are in good agreement with experiment. Aluminum in the alloy leads to a slowdown in carbon diffusion due to higher both defect formation and migration energies.

Методом проекционных присоединенных волн рассчитаны энергии образования дефектов внедрения углерода в различных междоузлиях, заселенности кристаллических орбиталей Гамильтона, функция локализации электронов, объемы Вороного и другие характеристики α-Ti и α2-Ti3Al. Для оценки барьеров миграции вдоль путей между стабильными позициями внедрения использовался метод подталкивающих упругих связей с восходящим изображением. Температурно-зависимые коэффициенты диффузии углерода были оценены вдоль двух неэквивалентных кристаллографических направлений (a и c) в α-Ti и, впервые, в α2-Ti3Al. Энергетически предпочтительной позицией как в α-Ti, так и в α2-Ti3Al является октаэдрическая, локальное окружение которой содержит только атомы Ti. Эта предпочтительность зависит от материала и в первую очередь обусловлена низким механическим вкладом в энергию образования дефектов в α-Ti и химическим вкладом в случае сплава. Присутствие Al приводит к увеличению энергии образования дефектов в сплаве. В случае α-Ti полученные коэффициенты диффузии хорошо согласуются с экспериментом. Присутствие алюминия в сплаве приводит к замедлению диффузии углерода из-за более высоких энергий как образования дефектов, так и миграции.

 

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The authors declare that there are no conflicts of interest present.