Equilibrium atomic compositions of MoxRe1−x(001) and MoxW1−x(001) disordered alloys

Ouannasser, S.; Wille, L. T.

doi:10.1016/j.susc.2004.01.055

Cited by 3 publications

(2 citation statements)

References 53 publications

(82 reference statements)

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“…34. The role of subsurface tensions was highlighted only in the case of oscillations predicted for Mo-W ͑with weak demixing tendency͒, 40,41 but it was not verified experimentally. In the present work, predictions of oscillatory segregation driven by subsurface tensions are compared in the next section to experimental data of highly sensitive methods, LEED and MEIS, providing layer-by-layer compositions.…”

Section: Formulation and Energeticsmentioning

confidence: 95%

“…͑5͒, if the subsurface tension of the segregating element is much higher than that of the other constituent, a pronounced oscillation is expected even in case of weak mixing tendency, as discussed in the present study for Pt-Rh, or even in the case of weak demixing tendency, as was predicted for Mo-W mentioned above. 40,41 Weakening of Pt subsurface bonds compared to strengthening in many other transition metals, is indicated indirectly by experimental LEED measurements and calculated data for separations of the top two layers. 28 Hence, significant effects of subsurface tensions on subsurface compositions are expected for Pt alloys in general, although they can somewhat be obscured by mixing or demixing tendency.…”

Section: Formulation and Energeticsmentioning

confidence: 99%

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Modeling effects of subsurface tension on segregation:Pt25Rh75(111)oscillatory profile used as a test case

Polak

Rubinovich

2007

Phys. Rev. B

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Surface induced bond energy variations are incorporated as homoatomic interaction model in the statisticalmechanical free energy concentration expansion method ͑FCEM͒ for the prediction of temperature dependent segregation in alloys. This article focuses on the role of subsurface ͑and outermost͒ layer tensions in the emergence of oscillatory segregation profiles even in alloys with weak mixing or demixing tendency. As a test case for the proposed approach, surface segregation in Pt 25 Rh 75 ͑111͒ is computed by FCEM with Naval Research Laboratory ͑NRL͒-tight-binding ͑TB͒ data of surface-induced bond energy variations. A distinct two-layer oscillatory profile is obtained in fair agreement with previously reported experimental data. According to TB data, such subsurface bonding effects are anticipated also for some other Pt-based alloys. The FCEM/TB approach can be used also for predicting surface segregation phenomena in alloy nanoclusters.

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Section: Formulation and Energeticsmentioning

confidence: 95%

Section: Formulation and Energeticsmentioning

confidence: 99%

Modeling effects of subsurface tension on segregation:Pt25Rh75(111)oscillatory profile used as a test case

Polak

Rubinovich

2007

Phys. Rev. B

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Electronic structure and work function of metal gate Mo–W system

Gong

Cho

2007

Applied Physics Letters

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First principles calculation reveals that the Mo–W interface dipole is formed due to an equal loss of electrons of interface atoms, and the interface formation is energetically unfavorable with positive interface energy, signifying a tendency of phase separation of Mo and W atoms. Calculation also shows that Mo surface segregation has an important effect in reducing the work function of Mo–W alloys, and that after Mo surface segregation, the Mo–W work function becomes relatively stable when W is between 0–70at.%. Interestingly, such a composition range seems good for work function modulation of metal gate Mo–W system.

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Electronic structure and related properties of Mo–W: a density functional study

Gong

Cho

2008

J. Phys.: Condens. Matter

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Density functional calculation reveals that Mo and W atoms exhibit a tendency toward layered configurations in bulk Mo-W within the entire composition range at 0 K. Calculation also shows that the electronic structure of bulk Mo is very similar to that of bulk W in terms of the overall density of states, and the Mo-W interaction has a negligible effect on the electronic structure of bulk Mo-W. Moreover, it is discovered that strain has an important effect on the work function, while the changes in work function due to strain are slightly different for Mo and W (110) surfaces. In addition, it is found that Mo surface segregation is energetically favorable for the Mo-W surface within the entire composition range, while it has a negligible effect on the electronic structures of the Mo-W surface.

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Equilibrium atomic compositions of MoxRe1−x(001) and MoxW1−x(001) disordered alloys

Cited by 3 publications

References 53 publications

Modeling effects of subsurface tension on segregation:Pt25Rh75(111)oscillatory profile used as a test case

Modeling effects of subsurface tension on segregation:Pt25Rh75(111)oscillatory profile used as a test case

Electronic structure and work function of metal gate Mo–W system

Electronic structure and related properties of Mo–W: a density functional study

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