First-principles study of impurity segregation in zirconia, hafnia, and yttria-stabilized-zirconia grain boundaries

Behtash, Maziar; Wong, Joseph; Jiang, Sicong; Luo, Jian; Yang, Kesong

doi:10.1016/j.jeurceramsoc.2019.04.039

Cited by 13 publications

(2 citation statements)

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“…Generally, a negative segregation energy corresponds to an exothermic segregation behavior that is easy to occur, whereas a positive segregation energy corresponds to an endothermic segregation behavior that is difficult to occur. To examine the segregation behavior of Ce and Lu more accurately, we use McLean’s theory to estimate the possibility of segregation of Ce and Lu at a given site of GB quantitatively. − There are two forms of Mclean equation used to describe the segregation of alloying element, , and we use the following equation to compute the segregation probability of alloying elements at GB: C GB = [ C bulk exp true( prefix− normalΔ E seg R T true) ] / false[ 1 + C bulk exp ( − Δ E seg R T ) ] where Δ E seg is the segregation energy, T is the aging temperature of the segregation process, and C GB and C bulk are the alloying elements at GB and the concentration of alloying elements in the matrix of alloys.…”

Section: Methodsmentioning

confidence: 99%

“…To examine the segregation behavior of Ce and Lu more accurately, we use McLean's theory to estimate the possibility of segregation of Ce and Lu at a given site of GB quantitatively. 41−43 There are two forms of Mclean equation used to describe the segregation of alloying element, 42,44 and we use the following equation to compute the segregation probability of alloying elements at GB:…”

Section: ■ Methodsmentioning

confidence: 99%

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Grain Refinement via Changing the Shuffling Motion of the Grain Boundary by Traces of Ce and Lu in Gold Alloys

et al. 2022

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Adding traces of an alloying element into gold bonding wires to improve mechanical performance is an important strategy for meeting the requirements of chip miniaturization. The mechanism of traces of elements to strengthen gold bonding wires is unclear. Using microstructure characterization, we find that traces of Ce have a more obvious effect on strengthening gold wires via grain refinement than Lu does. Atomic simulation based on stochastic surface walking and density functional theory calculation show that Ce significantly segregates at the grain boundary (GB), increases the energy barrier of shuffling motion, and prevents GB migration inducing a typical solute drag effect, but the segregation of Lu at GB is weak, which well accounts for the better grain refinement effects of Ce. Our results not only are fundamental for developing high-strength gold bonding wires but also provide new knowledge on GB shuffling motion and the nature of the solute drag effect.

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