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Bond length deviation in CuZr metallic glasses

Peng, Chuan-Xiao ; Şopu, Daniel ; Song, Kai-Kai ; Zhang, Zhen-Ting ; Wang, Li ; Eckert, Jürgen (2017)
Bond length deviation in CuZr metallic glasses.
In: Physical Review B, 96 (17)
doi: 10.1103/PhysRevB.96.174112
Artikel, Bibliographie

Kurzbeschreibung (Abstract)

We define a structural parameter, called atomic bond length deviation (BLD_i), to characterize structural heterogeneity of CuZr melt and metallic glass (MG). Molecular dynamics simulations have been performed to explore the average BLD_i of the system evolution with temperature during Cu_64Zr_36 and Cu_50 Zr_50 MGs formation and the correlation between BLD_i and thermal relaxation/local atomic shear strain upon compressive loading. The results indicate that BLD_i contains both symmetrical characteristic and volumetric information of the short-range order clusters while symmetry seems to play a more important role in relaxation and deformation events; the fast decreasing of average BLD_i near above the glass transition temperature T_g with decreasing temperature corresponds to the sharp increase of the number of full icosahedra while the shear transformation zones or single jump events have a high propensity to originate from those regions with the higher BLD_i clusters. Additionally,the system average BLD_i can also be accessed experimentally, through the radial distribution function.

Typ des Eintrags: Artikel
Erschienen: 2017
Autor(en): Peng, Chuan-Xiao ; Şopu, Daniel ; Song, Kai-Kai ; Zhang, Zhen-Ting ; Wang, Li ; Eckert, Jürgen
Art des Eintrags: Bibliographie
Titel: Bond length deviation in CuZr metallic glasses
Sprache: Englisch
Publikationsjahr: 27 November 2017
Titel der Zeitschrift, Zeitung oder Schriftenreihe: Physical Review B
Jahrgang/Volume einer Zeitschrift: 96
(Heft-)Nummer: 17
DOI: 10.1103/PhysRevB.96.174112
URL / URN: https://doi.org/10.1103/PhysRevB.96.174112
Kurzbeschreibung (Abstract):

We define a structural parameter, called atomic bond length deviation (BLD_i), to characterize structural heterogeneity of CuZr melt and metallic glass (MG). Molecular dynamics simulations have been performed to explore the average BLD_i of the system evolution with temperature during Cu_64Zr_36 and Cu_50 Zr_50 MGs formation and the correlation between BLD_i and thermal relaxation/local atomic shear strain upon compressive loading. The results indicate that BLD_i contains both symmetrical characteristic and volumetric information of the short-range order clusters while symmetry seems to play a more important role in relaxation and deformation events; the fast decreasing of average BLD_i near above the glass transition temperature T_g with decreasing temperature corresponds to the sharp increase of the number of full icosahedra while the shear transformation zones or single jump events have a high propensity to originate from those regions with the higher BLD_i clusters. Additionally,the system average BLD_i can also be accessed experimentally, through the radial distribution function.

Fachbereich(e)/-gebiet(e): 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung
11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft
11 Fachbereich Material- und Geowissenschaften
Hinterlegungsdatum: 30 Nov 2017 11:41
Letzte Änderung: 30 Nov 2017 11:41
PPN:
Sponsoren: Financial support from the National Natural Science Foundation of China (Grants No. 51371108 and No. 51501103) and the Young Scholars Program of Shandong University, Weihai are gratefully acknowledged. D.S ̧ . acknowledges the financial, support by the German Science Foundation (DFG) through Grant No. SO 1518/1-1. Additional support through the European Research Council under the ERC Advanced Grant INTELHYB (Grant No. ERC-2013-ADG-340025) is gratefully acknowledged., A major part of the present com- putation was carried out using the Supercomputer Center at Shandong University (Weihai).
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