Effects of alloying on the behavior of B and S at Σ5 (2 1 0) grain boundary in γ-Fe
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- 作者：Yuping Lia ; b ; yupingli123@163.com" class="auth_mail" title="E-mail the corresponding author ; Cheng Hana ; b ; Caili Zhanga ; b ; zcl2016@126.com" class="auth_mail" title="E-mail the corresponding author ; Kun Jiaa ; Peide Hana ; b ; Xiaolei Wuc
- 关键词：Alloying ; Impurities segregation ; γ-Fe ; Grain boundary cohesion ; DFT
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：1 April 2016
- 年：2016
- 卷：115
- 期：Complete
- 页码：170-176
- 全文大小：1941 K
文摘
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A first-principles study on the strengthening or embrittling effects of B and S at the GB.
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Explored the variation of cohesion of GB with both B/S impurities and alloying elements existence.
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It provides insights on the interplay of alloying elements and impurities at the GB.
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The study can be used to guide the design of Fe alloys with higher mechanical strength.