The effect of annealing on the electronic stability of an amorphous Zr70Pd30 alloy

Antipas, Georgios S.E.; Karalis, Konstantinos

doi:10.1016/j.matchemphys.2014.06.063

Cited by 7 publications

(7 citation statements)

References 31 publications

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“…Alongside the role of the cations, the oxygen species – by far the most abundant species in any slag – is instrumental to SRO as it affects melt polymerization. In fact, the viscosity of ferro-aluminosilicate melts appears to be tightly correlated to atomic structure via the degree of polymerization (higher degree with increasing silica content)1415. The degree of melt polymerization depends on the motion of three types of oxygen states: the free O 2− species, the non-bridging oxygen (NBO - e.g.…”

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confidence: 99%

Bona-fide method for the determination of short range order and transport properties in a ferro-aluminosilicate slag

Karalis

Dellis

Antipas

et al. 2016

Sci Rep

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The thermodynamics, structural and transport properties (density, melting point, heat capacity, thermal expansion coefficient, viscosity and electrical conductivity) of a ferro-aluminosilicate slag have been studied in the solid and liquid state (1273–2273 K) using molecular dynamics. The simulations were based on a Buckingham-type potential, which was extended here, to account for the presence of Cr and Cu. The potential was optimized by fitting pair distribution function partials to values determined by Reverse Monte Carlo modelling of X-ray and neutron diffraction experiments. The resulting short range order features and ring statistics were in tight agreement with experimental data and created consensus for the accurate prediction of transport properties. Accordingly, calculations yielded rational values both for the average heat capacity, equal to 1668.58 J/(kg·K), and for the viscosity, in the range of 4.09–87.64 cP. The potential was consistent in predicting accurate values for mass density (i.e. 2961.50 kg/m3 vs. an experimental value of 2940 kg/m3) and for electrical conductivity (5.3–233 S/m within a temperature range of 1273.15–2273.15 K).

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confidence: 99%

Bona-fide method for the determination of short range order and transport properties in a ferro-aluminosilicate slag

Karalis

Dellis

Antipas

et al. 2016

Sci Rep

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“…But in the B-center VP, no icosahedral-like cluster (b0,0,12,X,0N and b0,1,10,X,0N) is found, while several liquid phases such as b1,2,5,3,0N and b1,2,6,3,1N types appear. It could be also found that the most dominated Co-center clusters prefer the CN around 14 (13)(14)(15), while the Ta-center clusters have a higher CN around 18 and the B-center prefers a lower CN. For more information, the CN distributions of all the atoms are shown in Fig.…”

Section: Voronoi Tessellation Analysismentioning

confidence: 86%

“…Recent studies prove that the glass forming ability (GFA) and the propriety of glass metal are closely related with their local atomic structure. Antipas found that the icosahedral or near icosahedral ordering play an important role in glass formation of ZrCu and ZrPd amorphous alloys [12][13][14]. It is also found that in CuZr alloys, the (0 1 10 4) and (0 1 10 5) polyhedron which correlated with icosahedra is the key to a larger GFA [15].…”

Section: Introductionmentioning

confidence: 95%

Ab initio molecular dynamics simulation of the surface composition of Co 54 Ta 11 B 35 metallic glasses

Zhang¹,

Li²,

Zhang³

2015

Journal of Non-Crystalline Solids

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“…However, upon increasing deviation from bulk crystallinity, this baseline becomes affected by the dominating presence of an attenuating particle shape factor, g(r), and is, then, expressed as À4pr 0 g(r)r [1]. The extreme case of linearity deviation towards high values of the real space coordinate, r, is that of completely amorphous materials [2][3][4][5][6][7], in which case r 0 may not be estimated from the tangent of the baseline as the latter is no longer a straight line [8]. In some cases, numerical estimation (i.e.…”

Section: Methods Detailsmentioning

confidence: 99%

Direct determination of amorphous number density from the reduced Pair Distribution Function

Antipas¹,

Karalis²

2020

Preprint

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The inference of amorphous bulk density, while straightforward for nonporous, soluble materials, may present a formidable challenge in some of the most important classes of industrial applications, involving melts, porous solids, and non-soluble organic pharmaceuticals, with varied implications depending on the material’s level of technological interest. Within nanotechnology and the life sciences in particular, accurate determination of amorphous true density is a frequent requirement and a regular puzzle, when, e.g., neither the Archimedean principle nor gas pycnometry may be applied, the former being only applicable to insoluble compounds, while the latter yielding skeletal density – an overestimate of true density to the extent of blind pores – and its efficiency is affected by the choice of the gas medium. In these cases, it is feasible to infer amorphous density from diffraction experiments through the use of the reduced Pair Distribution Function (PDF). Although an estimate of crystalline density has been known to be possible via the PDF shape, here we outline a new method extending this facility to include the estimation of amorphous density.

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The effect of annealing on the electronic stability of an amorphous Zr70Pd30 alloy

Cited by 7 publications

References 31 publications

Bona-fide method for the determination of short range order and transport properties in a ferro-aluminosilicate slag

Bona-fide method for the determination of short range order and transport properties in a ferro-aluminosilicate slag

Ab initio molecular dynamics simulation of the surface composition of Co 54 Ta 11 B 35 metallic glasses

Direct determination of amorphous number density from the reduced Pair Distribution Function

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