Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses

Abstract Nanoglass (NG) as a new structure-tunable material has been investigated using both experiments and computational modeling. Experimentally, inert gas condensation (IGC) is commonly employed to prepare metallic glass (MG) nanoparticles that are consolidated using cold compression to generate...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Kaifeng Zheng, Suyue Yuan, Horst Hahn, Paulo S. Branicio
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e01adfeb1af04c14b8f83cfabc5dc52c
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:e01adfeb1af04c14b8f83cfabc5dc52c
record_format	dspace
spelling	oai:doaj.org-article:e01adfeb1af04c14b8f83cfabc5dc52c2021-12-02T19:16:54ZExcess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses10.1038/s41598-021-98494-82045-2322https://doaj.org/article/e01adfeb1af04c14b8f83cfabc5dc52c2021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-98494-8https://doaj.org/toc/2045-2322Abstract Nanoglass (NG) as a new structure-tunable material has been investigated using both experiments and computational modeling. Experimentally, inert gas condensation (IGC) is commonly employed to prepare metallic glass (MG) nanoparticles that are consolidated using cold compression to generate an NG. In computational modeling, various methods have been used to generate NGs. However, due to the high computational cost involved, heretofore modeling investigations have not followed the experimental synthesis route. In this work, we use molecular dynamics simulations to generate an NG model by consolidating IGC-prepared Cu64Zr36 nanoparticles following a workflow similar to that of experiments. The resulting structure is compared with those of NGs produced following two alternative procedures previously used: direct generation employing Voronoi tessellation and consolidation of spherical nanoparticles carved from an MG sample. We focus on the characterization of the excess free volume and the Voronoi polyhedral statistics in order to identify and quantify contrasting features of the glass-glass interfaces in the three NG samples prepared using distinct methods. Results indicate that glass-glass interfaces in IGC-based NGs are thicker and display higher structural contrast with their parent MG structure. Nanoparticle-based methods display excess free volume exceeding 4%, in agreement with experiments. IGC-prepared nanoparticles, which display Cu segregation to their surfaces, generate the highest glass-glass interface excess free volume levels and the largest relative interface volume with excess free volume higher than 3%. Voronoi polyhedral analysis indicates a sharp drop in the full icosahedral motif fraction in the glass-glass interfaces in nanoparticle-based NG as compared to their parent MG.Kaifeng ZhengSuyue YuanHorst HahnPaulo S. BranicioNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Kaifeng Zheng Suyue Yuan Horst Hahn Paulo S. Branicio Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses
description	Abstract Nanoglass (NG) as a new structure-tunable material has been investigated using both experiments and computational modeling. Experimentally, inert gas condensation (IGC) is commonly employed to prepare metallic glass (MG) nanoparticles that are consolidated using cold compression to generate an NG. In computational modeling, various methods have been used to generate NGs. However, due to the high computational cost involved, heretofore modeling investigations have not followed the experimental synthesis route. In this work, we use molecular dynamics simulations to generate an NG model by consolidating IGC-prepared Cu64Zr36 nanoparticles following a workflow similar to that of experiments. The resulting structure is compared with those of NGs produced following two alternative procedures previously used: direct generation employing Voronoi tessellation and consolidation of spherical nanoparticles carved from an MG sample. We focus on the characterization of the excess free volume and the Voronoi polyhedral statistics in order to identify and quantify contrasting features of the glass-glass interfaces in the three NG samples prepared using distinct methods. Results indicate that glass-glass interfaces in IGC-based NGs are thicker and display higher structural contrast with their parent MG structure. Nanoparticle-based methods display excess free volume exceeding 4%, in agreement with experiments. IGC-prepared nanoparticles, which display Cu segregation to their surfaces, generate the highest glass-glass interface excess free volume levels and the largest relative interface volume with excess free volume higher than 3%. Voronoi polyhedral analysis indicates a sharp drop in the full icosahedral motif fraction in the glass-glass interfaces in nanoparticle-based NG as compared to their parent MG.
format	article
author	Kaifeng Zheng Suyue Yuan Horst Hahn Paulo S. Branicio
author_facet	Kaifeng Zheng Suyue Yuan Horst Hahn Paulo S. Branicio
author_sort	Kaifeng Zheng
title	Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses
title_short	Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses
title_full	Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses
title_fullStr	Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses
title_full_unstemmed	Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses
title_sort	excess free volume and structural properties of inert gas condensation synthesized nanoparticles based cuzr nanoglasses
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/e01adfeb1af04c14b8f83cfabc5dc52c
work_keys_str_mv	AT kaifengzheng excessfreevolumeandstructuralpropertiesofinertgascondensationsynthesizednanoparticlesbasedcuzrnanoglasses AT suyueyuan excessfreevolumeandstructuralpropertiesofinertgascondensationsynthesizednanoparticlesbasedcuzrnanoglasses AT horsthahn excessfreevolumeandstructuralpropertiesofinertgascondensationsynthesizednanoparticlesbasedcuzrnanoglasses AT paulosbranicio excessfreevolumeandstructuralpropertiesofinertgascondensationsynthesizednanoparticlesbasedcuzrnanoglasses
_version_	1718376943326330880

Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses

Ejemplares similares