Detailed structural analysis of amorphous Pd40Cu40P20: Comparison with the metallic glass Pd40Ni40P20 from the viewpoint of glass forming ability

Relationship between atomic structure and excellent glass forming ability in Pd42.5Ni7.5Cu30Hosokawa1, Bérar2, Boudet3 et al. 2022Journal of Non-Crystalline SolidsSelf Cite5000View full textAdd to dashboardCite

“…Fourthly, density and/or concentration fluctuations are prominent for the Pd-Cu, Pd-P, and Ni-Ni partials, since these S ij (Q)s show small angle scattering. Similar trends were also found in the PNP [16] and PCP [17] alloys.…”

“…The observed shifts from 60 • can be explained by the differences of atomic radii, R Pd > R Cu ∼ R Ni > R P [33]. In the η data of PNP [16] and PCP [17], the Pd-P correlations indicate characteristic features for the prominent peaks, i.e., the Pd-P-Pd distribution shows a broad main peak with a strong tail in the larger angle region. A more distinct feature is observed in the present PNCP result shown in Fig.…”

“…The shortest atomic distances were applied as constraints; 0.25 nm for Pd-Pd, 0. Details procedures to describe the PD map was given in the original paper [31] as well as our previous paper on PCP metallic glass [17]. Various applications of the PH analysis are described in Ref.…”

“…Based on these fundamental experimental results, we have recently carried out detailed structural analyses, where we combined AXS, X-ray and neutron diffraction (XRD and ND) with reverse Monte Carlo (RMC) modeling on PNP [16] and PCP [17]. These two BMGs have quite different GFAs.…”

Bridging Structural Inhomogeneity to Functionality: Pair Distribution Function Methods for Functional Materials Development

“…With regard to this, the large‐box RMC simulation could be the only method of choice to feedback an amorphous structural model from the PDF data. The first RMC modeling of amorphous SiO 2 was performed in 1990, [ 138 ] and since then the algorithm has been optimized significantly, capable of combining MD and DFT, and triggered the RMC studies in a variety of amorphous systems such as metallic glasses, [ 139 ] hydrated complexes, [ 69 ] SiO x , [ 79 ] amorphous MOFs, [ 140 ] porous carbon, [ 141 ] and so on. Despite the above success, nonetheless, this method is frequently questioned as to whether the PDF data itself can carry such a huge information about every random atomic position in an amorphous system, and whether the retrieved chemical or topological results are model‐independent.…”