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• W2800603314 abstract "Abstract The formation energy of { 1 0 1 ¯ n } coherent twin boundaries (TBs) and the formation energy of substitutional Al atoms at the TBs in hexagonal Zn under pressure are studied by first-principles density functional theory. The results reveal an increasing tendency in the formation energy of the TBs as hydrostatic pressure increases, while an anomaly happens at a pressure of 25 GPa. As pressure increases from 25 GPa to 26 GPa, the formation energy of ( 1 0 1 ¯ 1 ) and ( 1 0 1 ¯ 3 ) TBs decreases sharply, while the formation energy of ( 1 0 1 ¯ 2 ) TB undergoes a sharp increase. Compared with in bulk Zn, substitutional Al atom always has a lower formation energy at the { 1 0 1 ¯ n } TBs with increasing pressure. Importantly, the favorable solute site for Al at the TBs changes with increasing pressure, from the ( 1 0 1 ¯ 3 ) TB to the ( 1 0 1 ¯ 2 ) TB, and further to the ( 1 0 1 ¯ 1 ) TB. This implies that tailoring pressure during material processing could alter solute selection in developing Zn alloys." @default.
• W2800603314 created "2018-05-17" @default.
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• W2800603314 date "2018-08-01" @default.
• W2800603314 modified "2023-10-16" @default.
• W2800603314 title "Density functional theory study of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si1.gif overflow=scroll><mml:mrow><mml:mo stretchy=false>{</mml:mo><mml:mn>1</mml:mn><mml:mspace width=0.12em /><mml:mn>0</mml:mn><mml:mspace width=0.12em /><mml:mover accent=true><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow><mml:mo>¯</mml:mo></mml:mrow></mml:mover><mml:mi>n</mml:mi><mml:mo stretchy=false>}</mml:mo></mml:mrow></mml:math> twin boundaries of Zn under high pressure" @default.
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• W2800603314 doi "https://doi.org/10.1016/j.commatsci.2018.04.046" @default.
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