Interrelation between the grain boundary energy and the packing density in α-Fe

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019 Pub Date : 2019-11-19 DOI:10.1063/1.5131895

A. Bakulin, S. Kulkova

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引用次数: 2

Abstract

Using ab initio approach interrelations between the grain boundary energy, the atomic packing density in the interface plane and the magnetic states of atoms was studied for and symmetrical tilt grain boundaries in α- Fe. In the latter case three variants of Σ5(210) GB was studied. It is shown that a decrease of the grain boundary energy is correlated with an increase of the packing density and a decrease of deviation of the magnetic moment of Fe atoms from bulk value. Additionally, the peculiarities of the interatomic interaction near GB plane are discussed.Using ab initio approach interrelations between the grain boundary energy, the atomic packing density in the interface plane and the magnetic states of atoms was studied for and symmetrical tilt grain boundaries in α- Fe. In the latter case three variants of Σ5(210) GB was studied. It is shown that a decrease of the grain boundary energy is correlated with an increase of the packing density and a decrease of deviation of the magnetic moment of Fe atoms from bulk value. Additionally, the peculiarities of the interatomic interaction near GB plane are discussed.

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α-Fe中晶界能与堆积密度的关系

用从头算方法研究了α- Fe中对称倾斜晶界的晶界能、界面面原子堆积密度与原子磁态之间的相互关系。在后一种情况下，研究了Σ5(210) GB的三种变体。结果表明，晶界能的降低与堆积密度的增加和铁原子磁矩与体值偏差的减小有关。此外，讨论了GB平面附近原子间相互作用的特性。用从头算方法研究了α- Fe中对称倾斜晶界的晶界能、界面面原子堆积密度与原子磁态之间的相互关系。在后一种情况下，研究了Σ5(210) GB的三种变体。结果表明，晶界能的降低与堆积密度的增加和铁原子磁矩与体值偏差的减小有关。此外，讨论了GB平面附近原子间相互作用的特性。

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PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019

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