Interaction of Vacancies with Substitutional Solute Atoms in Alpha Iron
Keywords:
iron, vacancies, vacancy concentration, substitutional impurities, ab initio calculation, thermodynamicsAbstract
The paper presents the results of ab initio calculations in WIEN2k package of binding energy of a vacancy in a iron with Pd, Ti, V and Cr impurity atoms located in the first, second and third spheres of coordination with respect to the vacancy. The binding energy reaches 0.3 eV for Pd and Cr being less than 0.1 eV for V and Cr. It is positive and monotonically decreases with increasing distance from the vacancy to Pd and Cr atoms, while for Ti and V atoms it is positive in the first and the third spheres of coordination and negative in the second sphere. A statistical and thermodynamic theory of vacancy formation in dilute substitutional solutions is proposed that takes into account the short-range interaction of vacancies with impurity atoms. Calculations show that palladium and titanium additions to a iron may lead to multiple increase of equilibrium vacancy concentration, while the effect of vanadium and chromium is much smaller.References
Криштал, М.А. Механизм диффузии в железных сплавах / М.А. Криштал. – М.: Металлургия, 1972. – 400 с.
Штремель, М.А. Прочность сплавов: учеб. для вузов. Ч. I: Дефекты решётки / М.А. Штремель. – М.: МИСиС, 1999. – 384 с.
Schwarz, K. Solid State Calculations Using WIEN2k / K. Schwarz, P. Blaha // Computational Materials Science. – 2003. – Vol. 28, no. 2. – P. 259–273.
Урсаева, А.В. Выбор оптимальных параметров для построения максимально точной модели ОЦК-железа / А.В. Урсаева, Г.Е. Рузанова, А.А. Мирзоев // Вестник ЮУрГУ. Серия «Математика, физика, химия». – 2010. – Вып. 2, № 9. – С. 97–101.
Terentyev, D. / Diffusion of 3D-migrating selfinterstitial clusters in diluted and concentrated Fe–Cr alloys / D. Terentyev, P. Olsson, L. Malerba // Journal of Nuclear Materials. – 2009. – Vol. 386–388. – P. 140–152.
Ohnuma, T. First-principles calculations of vacancy–solute element interactions in body-centered cubic iron / T. Ohnuma, N. Soneda, M. Iwasawa. // Acta Materialia. – 2009. – Vol. 57, no. 20. – P. 5947–5955.
Vacancy–solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations / O.I. Gorbatov, P.A. Korzhavyi, A.V. Ruban et al. // Journal of Nuclear Materials. – 2011. – Vol. 419, no. 1–3. – P. 248–255.
Doyama, M. Study of metallic properties by positive muons / M. Doyama // Bulletin of the Japan Institute of Metals. – 1986. – Vol. 25, no. 10. – P. 808–815.
Fowler, R.H. Statistical Thermodynamics / R.H. Fowler, E.A. Guggenheim. – Cambridge University Press, 1949. – 701 p.
Лесник, А.Г. Улучшенный вариант квазихимической теории упорядочения сплавов / А.Г. Лесник // Физика металлов и металловедение. – 1977. – Т. 44, вып. 5. – С. 945–955.
Counts, W.A. First-Principles Energetics of Hydrogen Traps in -Fe: Point Defects / W.A. Counts, C. Wolverton, R. Gibala // Acta Materialia. – 2010. – Vol. 58, no. 14. – P. 4730–4741.
Positron Annihilation on Pure and Carbon-Doped -Iron in Thermal Equilibrium. / L. De Schepper, D. Segers, L. Dorikens-Vanpraet et al. // Physical Review B. – 1983. – Vol. 27, no. 9. – P. 5257–5269.
Atomic Defects in Metals / ed. by H. Ullmaier. – Landolt-Börnstein, New Series, vol. III/25. – Springer-Verlag, 1991. – P. 128.
Seeger, A. Lattice Vacancies in High-Purity -Iron / A. Seeger // Physica Status Solidi (a). – 1998. – Vol. 167, no. 2. – P. 289–311.
Seydel, O. Quenching-in of Vacancies in Pure -Iron / O. Seydel, G. Frohberg, H. Wever // Physica Status Solidi (a). – 1994. – Vol. 144, no. 1. – P. 69–79.
