Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys

In this paper, experiments were carried out on (Zr0.5Cu0.4Al0.1)100-xNbx (x = 0, 3, 6 at.%) amorphous alloys, and the corresponding ab initio molecular dynamics simulation was performed...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Hongqing Wei, Ping Zhang, Yi Tang
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	metallic glass atomic structure mechanical property molecular dynamics Mining engineering. Metallurgy TN1-997
Acceso en línea:	https://doaj.org/article/10d90f953c5841af8f2a97810ece5d51
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:10d90f953c5841af8f2a97810ece5d51
record_format	dspace
spelling	oai:doaj.org-article:10d90f953c5841af8f2a97810ece5d512021-11-25T18:22:12ZAb Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys10.3390/met111118212075-4701https://doaj.org/article/10d90f953c5841af8f2a97810ece5d512021-11-01T00:00:00Zhttps://www.mdpi.com/2075-4701/11/11/1821https://doaj.org/toc/2075-4701In this paper, experiments were carried out on (Zr<sub>0.5</sub>Cu<sub>0.4</sub>Al<sub>0.1</sub>)<sub>100-x</sub>Nb<sub>x</sub> (x = 0, 3, 6 at.%) amorphous alloys, and the corresponding ab initio molecular dynamics simulation was performed. The results showed that stable structures of Nb-centered and Al-centered icosahedral (-like) atomic clusters were formed after a small amount of (3 at.%) Nb was added. Stable and close-packed backbone structures were formed by the means of interconnection and matching of the two kinds of stable clusters in the alloys, which also enhanced the overall heterogeneity of the structures, thereby improving the strength and macroscopic plasticity. In addition, when more (6 at.%) Nb was added, the stable Al-centered clusters were replaced by some stable Nb-centered clusters in the alloys, and the stability and heterogeneity of the structures were partly reduced, which reduced the strength and macroscopic plasticity.Hongqing WeiPing ZhangYi TangMDPI AGarticlemetallic glassatomic structuremechanical propertymolecular dynamicsMining engineering. MetallurgyTN1-997ENMetals, Vol 11, Iss 1821, p 1821 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	metallic glass atomic structure mechanical property molecular dynamics Mining engineering. Metallurgy TN1-997
spellingShingle	metallic glass atomic structure mechanical property molecular dynamics Mining engineering. Metallurgy TN1-997 Hongqing Wei Ping Zhang Yi Tang Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys
description	In this paper, experiments were carried out on (Zr<sub>0.5</sub>Cu<sub>0.4</sub>Al<sub>0.1</sub>)<sub>100-x</sub>Nb<sub>x</sub> (x = 0, 3, 6 at.%) amorphous alloys, and the corresponding ab initio molecular dynamics simulation was performed. The results showed that stable structures of Nb-centered and Al-centered icosahedral (-like) atomic clusters were formed after a small amount of (3 at.%) Nb was added. Stable and close-packed backbone structures were formed by the means of interconnection and matching of the two kinds of stable clusters in the alloys, which also enhanced the overall heterogeneity of the structures, thereby improving the strength and macroscopic plasticity. In addition, when more (6 at.%) Nb was added, the stable Al-centered clusters were replaced by some stable Nb-centered clusters in the alloys, and the stability and heterogeneity of the structures were partly reduced, which reduced the strength and macroscopic plasticity.
format	article
author	Hongqing Wei Ping Zhang Yi Tang
author_facet	Hongqing Wei Ping Zhang Yi Tang
author_sort	Hongqing Wei
title	Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys
title_short	Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys
title_full	Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys
title_fullStr	Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys
title_full_unstemmed	Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys
title_sort	ab initio molecular dynamics study of the structure and properties of nb-doped zr-cu-al amorphous alloys
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/10d90f953c5841af8f2a97810ece5d51
work_keys_str_mv	AT hongqingwei abinitiomoleculardynamicsstudyofthestructureandpropertiesofnbdopedzrcualamorphousalloys AT pingzhang abinitiomoleculardynamicsstudyofthestructureandpropertiesofnbdopedzrcualamorphousalloys AT yitang abinitiomoleculardynamicsstudyofthestructureandpropertiesofnbdopedzrcualamorphousalloys
_version_	1718411241578299392

Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys

Ejemplares similares