Perspectives on the theory of defects

J Spitaler, SK Estreicher - Frontiers in Materials, 2018 - frontiersin.org
Our understanding of defects in materials science has changed tremendously over the last
century. While 100 years ago they were often ignored by scientists, nowadays they are in the …

Atomistic model of an oxide film in contact with a liquid metal coolant: defects concentrations and chemical potentials of dissolved Fe–O

NA Fominykh, VP Nikolskiy, VV Stegailov - Computational Materials …, 2023 - Elsevier
The paper considers a prototype atomistic model of an oxide film with a wüstite structure in
contact with a liquid metal coolant containing dissolved iron and oxygen. On the basis of …

Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior

D Smirnova, S Starikov, GD Leines, Y Liang… - Physical Review …, 2020 - APS
According to experimental observations, the temperature dependence of self-diffusion
coefficient in most body-centered cubic metals (bcc) exhibits non-Arrhenius behavior. The …

Formation free energies of point defects and thermal expansion of bcc U and Mo

GS Smirnov, VV Stegailov - Journal of Physics: Condensed …, 2019 - iopscience.iop.org
U is a high temperature body-centred cubic (bcc) phase of uranium which is mechanically
unstable at T= 0 K. The point defect properties in pure bcc uranium are not sufficiently well …

НАНОСТРУКТУРИРОВАНИЕ МЕТАЛЛОВ И СПЛАВОВ МЕТОДАМИ ИНТЕНСИВНОЙ ПЛАСТИЧЕСКОЙ ДЕФОРМАЦИИ

АМ Песин, АП Жиляев, ГИ Рааб, ОИ Горбатов… - 2021 - elibrary.ru
На основе первопринципных расчетов определены механизмы образования в
металлах и сплавах вакансионных кластеров, их морфология и стабильность …