Atomic-scale nucleation pathways of MgAl2O4 particle in molten steel

被引:0
|
作者
Zhang, Hongwei [1 ]
Lei, Hong [1 ]
Xiao, Yuanyou [1 ,2 ]
Wang, Guocheng [2 ]
Zhang, Daxian [3 ]
机构
[1] Northeastern Univ, Key Lab Electromagnet Proc Mat, Minist Educ, Shenyang 110819, Liaoning, Peoples R China
[2] Univ Sci & Technol Liaoning, Anshan 114051, Liaoning, Peoples R China
[3] Inner Mongolia Baotou Steel Union Corp Ltd, Baotou 014010, Nei Mongol, Peoples R China
关键词
Nucleation; Clusters; Two-step; Pathway; DFT calculation; Nano-MgAl2O4; MGO-CENTER-DOT-AL2O3 SPINEL INCLUSIONS; NONCLASSICAL NUCLEATION; NONMETALLIC INCLUSION; INTRAGRANULAR FERRITE; MG; EVOLUTION; DEOXIDATION; BEHAVIOR; AL; MICROSTRUCTURE;
D O I
10.1016/j.comptc.2024.114544
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
DFT calculation was used to obtain the structures and thermodynamic properties of (MgAl2O4)(n) clusters. Atomic-scale nucleation pathway of MgAl2O4 has been discussed by two-step nucleation mechanism. (MgAl2O4)(n) could formed by five pathways, and the possible pathway from highest to lowest is: the reaction of [Mg], [Al] and [O] > the reaction of [Mg], [O] and (Al2O3)(n) > the reaction of [Mg] and (Al2O3)(n) > the reaction of [Mg], [O] and bulk-Al2O3 > the reaction of [Mg] and bulk-Al2O3. (MgAl2O4)(n) could formed more likely by the reaction of [Mg], [Al] and [O] at the high values of log([%Mg][%Al](2)[%O](4)), more likely by the reaction of [Mg] and (Al2O3)(n) at the high values of log([%Mg](3)/[%Al](2)), more likely by the reaction of [Mg], [O] and (Al2O3)(n) (or bulk-Al2O3) at the high values of log([%Mg][%O]). Thermodynamic driving force for the formation, aggregation and transformation of (MgAl2O4)(n) increased with the decreasing of temperature.
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页数:11
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