Interplay between hydrogen and vacancies in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>-Fe

Hayward, Erin; Fu, Chu‐Chun

doi:10.1103/physrevb.87.174103

Cited by 160 publications

(80 citation statements)

References 69 publications

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“…Hydrogen is known to stabilise vacancies in the bulk [70]. In a series of models of grain boundaries, both with and without vacancy defects, the results of Du et al [41] J Mater Sci (2018) 53:6251-6290 were confirmed, i.e.…”

Section: Atomistic Simulations Supporting the Hid Mechanismmentioning

confidence: 86%

Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum

et al. 2018

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Hydrogen embrittlement is a complex phenomenon, involving several lengthand timescales, that affects a large class of metals. It can significantly reduce the ductility and load-bearing capacity and cause cracking and catastrophic brittle failures at stresses below the yield stress of susceptible materials. Despite a large research effort in attempting to understand the mechanisms of failure and in developing potential mitigating solutions, hydrogen embrittlement mechanisms are still not completely understood. There are controversial opinions in the literature regarding the underlying mechanisms and related experimental evidence supporting each of these theories. The aim of this paper is to provide a detailed review up to the current state of the art on the effect of hydrogen on the degradation of metals, with a particular focus on steels. Here, we describe the effect of hydrogen in steels from the atomistic to the continuum scale by reporting theoretical evidence supported by quantum calculation and modern experimental characterisation methods, macroscopic effects that influence the mechanical properties of steels and established damaging mechanisms for the embrittlement of steels. Furthermore, we give an insight into current approaches and new mitigation strategies used to design new steels resistant to hydrogen embrittlement.

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Section: Atomistic Simulations Supporting the Hid Mechanismmentioning

confidence: 86%

Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum

et al. 2018

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“…The results show that one Va can trap up to six H and VaH 2 is the major complex (Tateyama and Ohno, 2003). It also indicates that the hydrogen-vacancy complexes would prefer to form spherical clusters as against planar or cylindrical clusters along <111> (Hayward and Fu, 2013;Tateyama and Ohno, 2003). Moreover, the VaH n complexes also widely exist in other fcc and bcc metals (Lu and Kaxiras, 2005;Ohsawa et al, 2012).…”

Section: Stability Of the Hydrogen-vacancy Complexesmentioning

confidence: 82%

“…The density functional theory (DFT) calculations show that vacancies can be stabilized by H as H lowers both the vacancy formation energy and also bind strongly with vacancies to form the VaH n complexes (Hayward and Fu, 2013;Tateyama and Ohno, 2003). The results show that one Va can trap up to six H and VaH 2 is the major complex (Tateyama and Ohno, 2003).…”

Section: Stability Of the Hydrogen-vacancy Complexesmentioning

confidence: 93%

“…For those regions of stress-concentration such as a crack tip, the segregation of H can enhance localized dislocation plasticity as illustrated in HELP mechanism (Birnbaum and Sofronis, 1994;Robertson, 2001 (Hayward and Fu, 2013;Sugimoto and Fukai, 2014) and experimental measurements (Hatano et al, 2014). Since the vacancies are produced by dislocation processes, the VaH n complexes are expected to be distributed near the slip planes and regions of dislocation plasticity.…”

Section: Implication Of Hydrogen-vacancy Complexes On Hydrogen-inducementioning

confidence: 96%

“…More recently, several groups have utilized atomistic modeling to study the energetics of hydrogen-vacancy complexes in α-Fe (Hayward and Deo, 2011;Hayward and Fu, 2013;Tateyama and Ohno, 2003). The density functional theory (DFT) calculations show that vacancies can be stabilized by H as H lowers both the vacancy formation energy and also bind strongly with vacancies to form the VaH n complexes (Hayward and Fu, 2013;Tateyama and Ohno, 2003).…”

Section: Stability Of the Hydrogen-vacancy Complexesmentioning

confidence: 99%

See 2 more Smart Citations

The interaction of dislocations and hydrogen-vacancy complexes and its importance for deformation-induced proto nano-voids formation in α-Fe

et al. 2015

International Journal of Plasticity

151

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Hydrogen–vacancy interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations

Мирзоев

Мирзаев

Верховых

2015

Physica Status Solidi (b)

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Simulation of the paramagnetic state is still a challenge for computer material science. At the same time, for iron alloys the region of the paramagnetic state is important from the viewpoint of processing. The paper presents results of ab initio modeling of interaction of hydrogen atom with a vacancy in both ferromagnetic and (for the first time) paramagnetic bcc iron. The interaction energy calculations are carried out in the framework of the local spin density approximation (LSDA) by using the supercell LAPW-WIEN-2k method. To obtain the disordered distribution of magnetic moments the program package BINAR was used. Fifteen nonequivalent magnetic configurations were obtained. Five of them having the lowest energy were chosen for further analysis. The H-O site distance is 0.23 Åin both paramagnetic and ferromagnetic bcc iron. The energy of hydrogen trapping by the vacancy is 0.60 and 0.27 for paramagnetic and ferromagnetic state, respectively. It is found that weakening of the H-V interaction in the paramagnetic state is the consequence of magnetic effects.

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Interplay between hydrogen and vacancies inα-Fe

Cited by 160 publications

References 69 publications

Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum

Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum

The interaction of dislocations and hydrogen-vacancy complexes and its importance for deformation-induced proto nano-voids formation in α-Fe

Hydrogen–vacancy interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations

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