Atomic-Scale Modeling of the Dynamics of Titanium Oxidation

Zhu, Linggang; Hu, Qing‐Miao; Yang, Rui; Ackland, Graeme J.

doi:10.1021/jp309305n

Cited by 18 publications

(13 citation statements)

References 35 publications

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“…The build-up of oxide is best viewed as a jamming of oxygen atoms caused by the slow diffusion across the interface. This causes the observed well-defined interface between oxide and metal, and in previous work [13] we have shown that, at such an interface, diffusion is dominated by a single high barrier for oxygen to diffuse from oxide to metal. In this model, above 600 o C, a positive feedback effect occurs to facilitate oxidization.…”

Section: Discussionmentioning

confidence: 51%

“…It is curious that Vanadium does not inhibit oxide growth, although one might expect that V 5+ ions should play a similar role to Nb 5+ . Furthermore, in recent calculation we have shown that a system of TiO 2 coexisting with Ti is not thermodynamically stable [11], and that the rate-limiting step in oxide growth is the production of oxygen vacancies at the metal-oxide interface [12,13], not the diffusion in the oxide. A single-layer barrier leads to linear growth, not the √ t dependence expected for a diffusion process.…”

Section: Introductionmentioning

confidence: 95%

“…The driving force for Nb-segregation is the difference in chemical potential between oxide and the metal. This calculated using an interface structure that contains both oxide and metal [13] (9×9×55Å; 360 atoms). Specifically, it is the difference in total energy between two calculations: one with Nb substituted for a Ti atom in the metal, and one with Nb substituted for a Ti in the oxide.…”

Section: Dft Simulation Detailsmentioning

confidence: 99%

“…The diffusion constant for oxygen varies by many orders of magnitude between oxide and metal, and has a delta-function barrier at the interface. This is defined by the oxygen content itself and has been considered in detail in a previous paper [13].…”

Section: Theory and Calculationmentioning

confidence: 99%

See 3 more Smart Citations

High temperature oxidation resistance in titanium–niobium alloys

Tegner

Zhu

Siemers

et al. 2015

Journal of Alloys and Compounds

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Section: Discussionmentioning

confidence: 51%

Section: Introductionmentioning

confidence: 95%

Section: Dft Simulation Detailsmentioning

confidence: 99%

Section: Theory and Calculationmentioning

confidence: 99%

See 2 more Smart Citations

High temperature oxidation resistance in titanium–niobium alloys

Tegner

Zhu

Siemers

et al. 2015

Journal of Alloys and Compounds

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“…The theoretical modeling of the dynamics of titanium oxidation had been investigated recently by our group [17]. It is the Ti(1010)/TiO 2 (100) interface that has appropriately described oxidation processes in the titanium alloys.…”

Section: Resultsmentioning

confidence: 99%

First-principles investigation of effects of alloying elements on Ti/TiO2 interface

Yu¹,

Hu²,

Yang³

2021

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The properties of the interface between titanium alloys and the rutile TiO2 are crucial for improving oxidation resistance of titanium alloys. In this work, the first-principles method is used to predict the adhesion strength of the doped Ti/TiO2 interface. The stability of the Ti/TiO2 interface is enhanced by element Cr whereas reduced by element V. We also investigated the alloying elements segregation behavior near the Ti/TiO2 interface. It is found that some elements, like V and Cr, tend to stay on the metal side of the interface. Hence, the oxidation resistance of titanium alloys has been increased by these alloying elements. This work not only helps us have a better understanding of the alloying atoms distribution in the Ti/TiO2 interface but also find some clues of increasing the stability and oxidation resistance of titanium alloys.K e y w o r d s : first-principles method, Ti/TiO2 interface, alloying effects, oxidation resistance

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Fundamental and Application‐Oriented Research on Gamma Alloys

Yang

2014

Gamma Titanium Aluminide Alloys 2014

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Recent activities of 7 -T i A l related research at I M R is reviewed in this p a p e r . O n t h e f u n d a m e n t a l side, first principles computations were performed t o relate site occupancies and atomic interactions t o t h e mechanisms of s t r e n g t h e n i n g and phase t r a n s f o r m a t i o n , and to u n d e r s t a n d surface adsorption of oxygen a n d oxidation. D e f o r m a t i o n f u n d a m e n t a l s such as nucleation of superdislocations in t h e 7 phase were studied t h r o u g h molecular d y n a m i c s modeling. O u r application-oriented work covers extrusion a n d n e t -s h a p e forming t h a t includes b o t h precision casting a n d powder metallurgy. T h e evolution of textures d u r i n g t h e coupled process of deformation, phase transformation, recrystallization a n d grain g r o w t h during extrusion and subsequent heat t r e a t m e n t was characterized a n d related to mechanical properties. Centrifugal casting was employed to obtain quality p a r t s having thin sections b u t large size in 1-or 2-dimensions, a n d t h e problems such as misrun, cavities, surface porosity a n d inclusion as well as dimension distortion were tackled. Powder metallurgy was studied essentially as a technology u p g r a d e of precision casting, forming c o m p o n e n t s of complex s h a p e .

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Atomic-Scale Modeling of the Dynamics of Titanium Oxidation

Cited by 18 publications

References 35 publications

High temperature oxidation resistance in titanium–niobium alloys

High temperature oxidation resistance in titanium–niobium alloys

First-principles investigation of effects of alloying elements on Ti/TiO2 interface

Fundamental and Application‐Oriented Research on Gamma Alloys

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