Chemical misfit origin of solute strengthening in iron alloys

Chemical misfit origin of solute strengthening in iron alloys
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铁合金中溶质强化的化学失配起源

DOI:
10.1016/j.actamat.2017.04.017
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发表时间:
2017
期刊:
影响因子:
9.4
通讯作者:
M. Itakura and S. Ogata
M. Itakura and S. Ogata
中科院分区:
材料科学1区
文献类型:
--
作者:
M. Wakeda;T. Tsuru;M. Kohyama;T. Ozaki;H. Sawada;M. Itakura and S. Ogata

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在第一性原理研究中,我们研究了多种替代溶质物种对bcc-Fe中螺位错运动的影响,从而控制了稀Fe合金的强度。大多数的溶质物种表现出显着的相互作用与位错核心,而其中只有几个溶质物种,如Si,P,和Cu,显着降低螺旋位错运动的Peierls电位。具有“易核”结构的第一原理相互作用能与溶质原子引起的γ表面的变化(即,化学失配)。基于相互作用能,我们预测了各物种对稀铁合金宏观临界分辨剪切应力(CRSS)的影响。各种合金的低温和高温临界应力强度与实验结果基本一致。这些结果提供了一个新的理解之间的相互作用的螺位错和溶质物种的第一性原理。
In this first-principles study, we investigate the effect of many kinds of substitutional solute species on screw dislocation motion in bcc-Fe, dominating the strength of dilute Fe alloys. Most of the solute species show a significant interaction with the dislocation core, while only several solute species among them, such as Si, P, and Cu, significantly lower the Peierls potential of the screw dislocation motion. A first-principles interaction energy with the “Easy-core” structure excellently correlates with the change in theγ-surface caused by solute atoms (i.e., chemical misfit). Based on the interaction energy, we predicted the effect of each species on macroscopic critical resolved shear stress (CRSS) of the dilute Fe alloy. The CRSS at low and high temperature for various alloys basically agree with experiment CRSS. These results provide a novel understanding of the interaction between a screw dislocation and solute species from the first-principles.
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