Local atomic arrangements and their topology in Ni–Zr and Cu–Zr glassy and crystalline alloys

Kaban, I.; Jóvári, P.; Kokotin, V.; Shuleshova, O.; Beuneu, B.; Saksl, K.; Mattern, N.; Eckert, J.; Greer, A.L.

doi:10.1016/j.actamat.2013.01.027

Cited by 91 publications

(70 citation statements)

References 53 publications

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“…For the Ni 90 Zr 5 Mo 5 alloy, the S(q) curve in Figure 3a exhibits a typical crystalline feature, which is associated with the atomic position projection in Figure 3b. For the Ni 64 Zr 36 alloy, all the crystalline peaks beyond the second peak have either flattened or disappeared as shown in Figure 3c, matching well with the S(q) curve measured by X-ray diffraction (XRD) [73]. The atomic position projection of Ni 64 Zr 36 in Figure 3d indicates that the original crystalline lattice has spontaneously collapsed and transformed into an amorphous state.…”

Section: Glass Formation Region For the Ni-zr-mo Systemsupporting

confidence: 67%

See 1 more Smart Citation

Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films

Yang

Liu

et al. 2018

Metals

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Based on the framework of long-range empirical formulas, the interatomic potentials were constructed for the Ni-Nb-Mo (fcc-bcc-bcc) and Ni-Zr-Mo (fcc-hcp-bcc) ternary metal systems. Applying the constructed potentials, atomistic simulations were performed to predict the energetically favored glass formation regions (GFRs) in the respective composition triangles of the systems. In addition, the amorphization driving forces (ADFs), i.e., the energy differences between the solid solutions and disordered phases, were computed and appeared to correlate with the so-called glass forming abilities. To verify the atomistic prediction, ion beam mixing with nano-multiple-metal-layers was carried out to produce ternary amorphous films. The results showed that the composition of ternary amorphous films obtained by ion beam mixing all locate inside the GFRs, supporting the predictions of atomistic simulations. Interestingly, the minimum ion dosage required for amorphization showed a negative correlation with the calculated ADF, implying that the predicted amorphization driving force could be an indicator of the glass formation ability.

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Section: Glass Formation Region For the Ni-zr-mo Systemsupporting

confidence: 67%

“…Besides, XRD diffractograms of Zr x Ni 100−x thin film MGs produced by magnetron sputtering method [39] [56]. The XRD data [73] for Ni64Zr36 MGs are also presented and marked as olive dots. Blue solid circles are for Ni, orange solid circles for Zr, and yellow solid circles for Mo.…”

Section: Glass Formation Region For the Ni-zr-mo Systemmentioning

confidence: 99%

Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films

Yang

Liu

et al. 2018

Metals

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“…These alloys also form the basis of more complex alloys with better GFA. Zr-Ni liquids and glasses have been extensively studied by X-ray [20][21][22][23][24] and neutron scattering [13,22,[25][26][27][28][29][30], as well as through simulations [21,[31][32][33]. The results from these studies have attracted attention because of the evidence for significant chemical ordering in both the liquid and glass [21,22,31,33].…”

Section: Introductionmentioning

confidence: 98%

Structural evolution and thermophysical properties of ZrxNi100−x metallic liquids and glasses

Johnson

Mauro

Vogt

et al. 2014

Journal of Non-Crystalline Solids

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The results of high-energy X-ray scattering studies over a wide temperature range for equilibrium and supercooled Zr x Ni 100 − x (x = 36, 57, 76) liquids and the corresponding glasses are presented. The results of liquid density and viscosity measurements are also shown. All of the liquid studies were made on containerlessly processed liquids using the technique of electrostatic levitation. The scattering data were used to determine the temperature-dependent total structure factor, S(q), and pair-correlation function, g(r). A discontinuity is observed between the magnitude of the first peak in S(q) of the liquid when extrapolated to the glass transition temperature, T g , and the value determined for the structurally relaxed glass at T g . This indicates that the structural ordering in the liquid accelerates upon approaching T g , consistent with the behavior expected for a fragile liquid. An asymmetry in the first peak in the pair correlation function develops with decreasing temperature for all alloy liquids and glasses, suggesting that chemical ordering accompanies the structural ordering.

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“…Certain alloy compositions, such as Cu 64 Zr 36 have a much lower tendency to crystallise, i.e. a good glass-forming ability [1], while others, such as Ni 64 Zr 36 tend to form ordered structures [2]. Bulk metallic glasses are currently of particular interest due to their unique physical properties, such as high elastic moduli or plasticity [3] and the potential for surface smoothness not limited to crystal facets.…”

Section: Motivationmentioning

confidence: 99%

“…. , where n i is the number of i-edged polyhedra and i n i is the coordination number [2]. Voronoi tessellation analysis provides a rigorous definition of the free volume of an atom, i.e.…”

Section: Structure and Packingmentioning

confidence: 99%

Computer simulations of glasses: the potential energy landscape

Raza

Alling

Abrikosov

2015

J. Phys.: Condens. Matter

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Abstract. We review the current state of research on glasses, discussing the theoretical background and computational models employed to describe them. This article focuses on the use of the potential energy landscape (PEL) paradigm to account for the phenomenology of glassy systems, and the way in which it can be applied in simulations and the interpretation of their results. This article provides a broad overview of the rich phenomenology of glasses, followed by a summary of the theoretical frameworks developed to describe this phenomonology. We discuss the background of the PEL in detail, the onerous task of how to generate computer models of glasses, various methods of analysing numerical simulations, and the literature on the most commonly used model systems. Finally, we tackle the problem of how to distinguish a good glass former from a good crystal former from an analysis of the PEL. In summarising the state of the potential energy landscape picture, we develop the foundations for new theoretical methods that allow the ab initio prediction of the glass-forming ability of new materials by analysis of the PEL.

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Local atomic arrangements and their topology in Ni–Zr and Cu–Zr glassy and crystalline alloys

Cited by 91 publications

References 53 publications

Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films

Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films

Structural evolution and thermophysical properties of ZrxNi100−x metallic liquids and glasses

Computer simulations of glasses: the potential energy landscape

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