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Computational nanotechnology, 2017, Issue 1, Pages 36–38
(Mi cn107)
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This article is cited in 1 scientific paper (total in 1 paper)
USE OF NUMERICAL MODELS IN PROBLEMS NANOTECHNOLOGY
Quantum-mechanical study of the dopants ($\mathrm{C}$ and $\mathrm{P}$) influence on the durability characteristics of ferrite ($\alpha-\mathrm{Fe}$)
V. G. Zavodinskóa, Yu. G. Kabaldinb a Institute for Material Studies, Khabarovsk Scientific Center, Far Eastern Branch of the Russian Academy of Sciences
b Nizhny Novgorod State Technical University
Abstract:
Density functional theory and pseudopotentials were used to study reaction of the ferrite grain interface (pure and doped with $\mathrm{C}$ and $\mathrm{P}$) on mechanical actions. It was shown that carbon increases the tensile strength, while phosphorus decreases it. As for the shift modulus, effect is more complicated: both dopants ($\mathrm{C}$ and $\mathrm{P}$) increase the shift modulus, but influence of phosphorus is stronger.
Keywords:
Ab initio simulation; $\alpha-\mathrm{Fe}$, tensile strength; shift modulus; dopants influence.
Citation:
V. G. Zavodinskó, Yu. G. Kabaldin, “Quantum-mechanical study of the dopants ($\mathrm{C}$ and $\mathrm{P}$) influence on the durability characteristics of ferrite ($\alpha-\mathrm{Fe}$)”, Comp. nanotechnol., 2017, no. 1, 36–38
Linking options:
https://www.mathnet.ru/eng/cn107 https://www.mathnet.ru/eng/cn/y2017/i1/p36
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Abstract page: | 129 | Full-text PDF : | 45 | References: | 16 |
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