First principles characterisation of brittle transgranular fracture of titanium hydrides

Olsson, Per; Mrovec, Matous; Kroon, Martin

doi:10.1016/j.actamat.2016.07.037

Cited by 32 publications

(14 citation statements)

References 74 publications

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“…If k> 0.5 and Pc <0, the material is considered to have predominantly covalent character of the chemical bonds and is characterized theoretically as a brittle material [4,5,[25][26][35][36][37].…”

Section: Elastic Moduli Of Polycrystalline Alloysmentioning

confidence: 99%

Ab initio calculations of elastic properties of alloys with mechanical instability: Application to BCC Ti-V alloys

et al. 2018

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Section: Elastic Moduli Of Polycrystalline Alloysmentioning

confidence: 99%

Ab initio calculations of elastic properties of alloys with mechanical instability: Application to BCC Ti-V alloys

et al. 2018

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“…In Ti-alloys, H partitions and stabilizes the β-phase and is sometimes a temporary alloying element that enhances processability [12,13]. However, H also causes embrittlement and Ti-alloys usually undergo a dedicated heat treatment to lower residual H and alleviates concerns pertaining to crack initiation [14] or propagation that limit component's lifetime.…”

Section: Introductionmentioning

confidence: 99%

Characterizing solute hydrogen and hydrides in pure and alloyed titanium at the atomic scale

et al. 2018

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Ti has a high affinity for hydrogen and are typical hydride formers. Ti-hydride are brittle phases which probably cause premature failure of Ti-alloys. Here, we used atom probe tomography and electron microscopy to investigate the hydrogen distribution in a set of specimens of commercially pure Ti, model and commercial Ti-alloys. Although likely partly introduced during specimen preparation with the focused-ion beam, we show formation of Ti-hydrides along α grain boundaries and α/β phase boundaries in commercial pure Ti and α+β binary model alloys. No hydrides are observed in the α phase in alloys with Al addition or quenched-in Mo supersaturation.

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“…Such modelling can be used to predict ideal fracture mechanical properties related to transgranular and intergranular fracture, cf. for instance [17][18][19][20][21] and the references therein. For modelling grain boundary cohesion of body-centered-cubic (BCC) metals, owing to its industrial importance, iron grain boundaries have been the scope of numerous ab initio modelling efforts [22][23][24][25][26][27][28] to understand the influence of impurities and alloying elements on the grain boundary properties.…”

Section: Introductionmentioning

confidence: 99%

Intergranular fracture of tungsten containing phosphorus impurities: A first principles investigation

Olsson

Blomqvist

2017

Computational Materials Science

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In the present work we have studied the influence of phosphorus impurities on the grain boundary strength of tungsten by means of quantum mechanical calculations based on density functional theory. As model grain boundary we consider the Σ5(310)[001] high angle configuration. The results show that by the introduction of a clean (i.e. impurity free) grain boundary in the bulk, the strength and peak stress of the cohesive zone are reduced and they are further reduced by the introduction of impurities. This effect can be attributed to the formation of polar bonds between W and P, which leads to a weakening of the interface. Based on a thermodynamic analysis of the cohesive zone during the straining we find that diffusion of impurities may occur to retain thermodynamic equilibrium for constant chemical potential. This contributes to the gradual reduction of the peak stress related to fracture, which can contribute to diffusion driven delayed cracking, even when subjected to static loads.

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First principles characterisation of brittle transgranular fracture of titanium hydrides

Cited by 32 publications

References 74 publications

Ab initio calculations of elastic properties of alloys with mechanical instability: Application to BCC Ti-V alloys

Ab initio calculations of elastic properties of alloys with mechanical instability: Application to BCC Ti-V alloys

Characterizing solute hydrogen and hydrides in pure and alloyed titanium at the atomic scale

Intergranular fracture of tungsten containing phosphorus impurities: A first principles investigation

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