Effect of zinc-doping on tensile strength of Σ5 bcc Fe symmetric tilt grain boundary

Peng, Wangjun; Peng, Hao; Wu, Guangxin; Zhang, Jieyu

doi:10.1016/j.commatsci.2019.109204

Cited by 28 publications

(7 citation statements)

References 26 publications

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“…This energy difference assists bond-breaking and surface formation in solid metal’s GB. Recent experimental and theoretical studies confirm this decohesion mechanism 4 , 20 in more detail. We emphasize here that our proposed criterion of LME includes this type of embrittlement.…”

Section: Introductionmentioning

confidence: 60%

Atomistic weak interaction criterion for the specificity of liquid metal embrittlement

Yamaguchi

Tsuru

Itakura

et al. 2022

Sci Rep

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Liquid metal embrittlement (LME) occurs in some solid–liquid metal elements’ couples (e.g., Fe-Zn and Al-Ga), called specificity. Although some material parameters like solubility and bonding energy were suggested as controlling factors, none could be attributed satisfactorily. Here we have unveiled the primary factor that governs the specificity of LME. From first-principles calculations compared with a systematic surveillance test result, we found that the grain-boundary (GB) adsorption energy shows near-zero values in all embrittling couples; the interaction between solid and liquid metal atoms is weak when an atom from the liquid state penetrates the grain boundary of the solid. Furthermore, we found that the calculated surface adsorption energy that promotes bond-breaking does not correlate to the specificity. Therefore, we consider that the penetration of a liquid metal atom surrounded by weakly interacting solid metal atoms is necessary before the bond-breaking assisted by surface adsorption occurs at a microcrack tip. This mechanism is also applicable for transgranular cracking along low-energy boundaries and crystal planes. While liquid metal atoms penetrate and diffuse into solid GB macroscopically before cracking, liquid metal’s surface adsorption stronger than GB adsorption should promote the bond-breaking of solid metal. In conclusion, the atomistic penetration precedes the surface-adsorption-assisted bond-breaking and controls the specificity of LME.

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Section: Introductionmentioning

confidence: 60%

Atomistic weak interaction criterion for the specificity of liquid metal embrittlement

Yamaguchi

Tsuru

Itakura

et al. 2022

Sci Rep

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“…We performed spin-polarized first-principles calculations using the Vienna Ab-initio Simulation Package (VASP) [24][25][26]30,31]. The generalized gradient approximation (GGA) and PAW-PBE pseudopotential [32][33][34][35] were employed in density-functional theory simulations.…”

Section: Calculation Methods and Parameter Settingmentioning

confidence: 99%

“…However, multiple theoretical studies on the cracking of ferrite grain boundaries have been conducted by first-principles calculations. Peng et al [26] used the first-principles computational tensile test (FPCTT) to study the liquid-zinc-induced embrittlement in the Σ5 [100] 36.8 • symmetric tilt grain boundary (STGB) of bcc Fe. The result reveals that the strength and ductility of the grain boundary (GB) decrease after zinc doping.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, the effect of zinc on the chemical bond and electronic structure of the GB is investigated. However, Peng et al [26] only considers the infiltration process of liquid zinc at the ferrite grain boundary, and in fact, austenite grain boundary also plays an important role in grain boundary embrittlement. Bhattacharya et al [27] reported that twinning-induced plasticity (TWIP) steels, having an austenitic microstructure, exhibit greater LMIE susceptibility compared to TRIP-assisted bainitic ferrite (TBF) or ferrite-martensite dual phase (DP) steels.…”

Section: Introductionmentioning

confidence: 99%

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Effect of Ni Doping on the Embrittlement of Liquid Zinc at Σ5 Fe Austenite Grain Boundary

Ding

Peng

et al. 2021

Metals

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In this study, first-principles computational tensile tests have been performed for the Σ5 symmetrically tilted grain boundaries of the face-centered cubic (fcc) Fe to investigate the effects of Zn and Zn-Ni doping on the boundary energy and electronic structure. The obtained results indicate that the mismatch between the sizes of Zn and Fe atoms at the Zn-doped grain boundary causes its expansion, which increases the lengths of Fe-Fe bonds, leading to their weakening, and reduces the overall boundary strength. After the Zn doping of the Fe grain boundary, Zn atoms form covalent bonds with Fe atoms, that decreases the charge density of Fe-Fe bonds and their strength. Meanwhile, the strength of the newly formed Fe-Zn covalent bonds oriented at a certain angle with respect to the grain boundary direction is very low. The breakage of Fe-Fe bonds that occurs under tensile loading rapidly decreases the boundary strength. Finally, after the Zn-Ni co-doping of the Fe grain boundary, Ni atoms form metallic bonds with Fe atoms, thus increasing both the charge density of Fe-Fe bonds (as compared with that of the Fe-Fe bonds at the Zn-doped grain boundary).

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“…Instead electronic effects such as bonding type [16] and mobility [17][18][19] can be made responsible for GB embrittlement. Peng et al [20] performed first-principles tensile tests on a Zn segregated Σ5 [001] GB in ferritic Fe. They found a weakening of the GB because of covalent bonding between Zn and Fe, which ultimately reduces the charge density between the Fe atoms and hence their bond strength.…”

Section: Introductionmentioning

confidence: 99%

Interstitial Segregation has the Potential to Mitigate Liquid Metal Embrittlement in Iron

Ahmadian

Scheiber

et al. 2023

Advanced Materials

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The embrittlement of metallic alloys by liquid metals leads to catastrophic material failure and severely impacts their structural integrity. The weakening of grain boundaries (GBs) by the ingress of liquid metal and preceding segregation in the solid are thought to promote early fracture. However, the potential of balancing between the segregation of cohesion‐enhancing interstitial solutes and embrittling elements inducing GB de‐cohesion is not understood. Here, the mechanisms of how boron segregation mitigates the detrimental effects of the prime embrittler, zinc, in a Σ5 [001] tilt GB in α‐Fe (4 at.% Al) is unveiled. Zinc forms nanoscale segregation patterns inducing structurally and compositionally complex GB states. Ab initio simulations reveal that boron hinders zinc segregation and compensates for the zinc‐induced loss in GB cohesion. The work sheds new light on how interstitial solutes intimately modify GBs, thereby opening pathways to use them as dopants for preventing disastrous material failure.

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Effect of zinc-doping on tensile strength of Σ5 bcc Fe symmetric tilt grain boundary

Cited by 28 publications

References 26 publications

Atomistic weak interaction criterion for the specificity of liquid metal embrittlement

Atomistic weak interaction criterion for the specificity of liquid metal embrittlement

Effect of Ni Doping on the Embrittlement of Liquid Zinc at Σ5 Fe Austenite Grain Boundary

Interstitial Segregation has the Potential to Mitigate Liquid Metal Embrittlement in Iron

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