On the role of Icosahedral-like clusters in the solidification and the mechanical response of Cu–Zr metallic glasses by Molecular Dynamics simulations and Density Functional Theory computations

During the solidification of Al-Sm metallic glasses the evolution of the supercooled liquid atomic structure has been identified with an increasing population of icosahedral-like clusters with increasing Sm concentration. These clusters exhibit slower kinetics compared to the remaining clusters in the liquid leading to enhanced amorphous phase stability and glass forming ability (GFA). Maximum icosahedral-ordering and atomic packing density have been found for the Al 90 Sm 10 and Al 85 Sm 15 alloys, respectively, whereas minimum cohesive energy has been found for the Al 93 Sm 7 which is consistent with the range of compositions (from Al 92 Sm 8 to Al 84 Sm 16 ) found experimentally with high GFA.Keywords: metallic glass; short-range order; molecular dynamics; solidification.Metallic glasses (MGs) are known to have attractive mechanical properties such as high strength and high elastic limit, good corrosion and wear resistance and good biocompatibility [1,2,3]. However, the low glass forming ability (GFA) of some MGs has so far hindered synthesis of large MG specimens such as Al-base systems and therefore limited engineering applications of these materials. Many efforts have been devoted towards developing alloys with high GFA [1,4,5]. In particular, a number of studies focused on understanding of the MGs atomic structure and its relation to the MGs' mechanical properties

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“…and GFA [6,7,8]. It is well known that the MGs lack long range order but exhibit short-and medium-range orders [8].…”

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confidence: 99%

On the role of Sm in solidification of Al-Sm metallic glasses

et al. 2016

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“…Because ZrCu is a typical binary alloy system, it enables the formation of MG, revealing the structural mechanisms for its glass formation that have drawn intense interest that a number of theoretical or experimental works have been published [14][15][16][40][41][42][43]. Therefore, it is necessary to compare the present work with previous work in terms of studying methods and structural information.…”

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confidence: 98%

Detecting Structural Features in Metallic Glass via Synchrotron Radiation Experiments Combined with Simulations

Guo

Luo

et al. 2015

Metals

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Abstract:Revealing the essential structural features of metallic glasses (MGs) will enhance the understanding of glass-forming mechanisms. In this work, a feasible scheme is provided where we performed the state-of-the-art synchrotron-radiation based experiments combined with simulations to investigate the microstructures of ZrCu amorphous compositions. It is revealed that in order to stabilize the amorphous state and optimize the topological and chemical distribution, besides the icosahedral or icosahedral-like clusters, other types of clusters also participate in the formation of the microstructure in MGs. This cluster-level co-existing feature may be popular in this class of glassy materials.

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“…Além disso, verifica-se que estes clusters de 13 átomos tendem a se agregar, interpenetrando-se uns aos outros, formando clusters de 20 a 30 átomos aproximadamente, recebendo o nome de superclusters (38) (39). Assim, a estruturas destes metais vítreos são caracterizadas por apresentarem ordenamento de curto alcance formado por pequenos icosaedros distorcidos e os superclusters, sendo este ordenamento muito bem caracterizado via cálculos de dinâmica molecular (40).…”

Section: Revisão Da Literaturaunclassified

“…A mesma tendência é também observada para os sistemas ZrAl e CuAl. Isto é consistente com resultados presentes na literatura para a fase bulk da liga ZrCu (36,39).…”

Section: Parâmetro De Ordem Químicaunclassified

“…Esta organização estrutural contribui para aliviar a tensão interna da estrutura, pois o Cu, por possuir menor raio atômico em relação ao Zr, minimiza a energia de tensão quando localizado nas regiões internas da estrutura. Similar comportamento é verificado em estudos teóricos envolvendo ligas amorfas de ZrCu (35,36,39). Para a composição Zr 28 Cu 27 , conforme discutido anteriormente, tem-se um átomo de Zr localizado próximo ao centro do cluster, em que este átomo é rodeado, em maior parte, por átomos de Cu, que contribuem para aliviar as tensões internas da estrutura.…”

Section: Função De Distribuição Radial Centralunclassified

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Estudo das propriedades energéticas e estruturais dos sistemas ZrCu, ZrAl, CuAl e ZrCuAl por meio de simulação computacional

Souza¹

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On the role of Icosahedral-like clusters in the solidification and the mechanical response of Cu–Zr metallic glasses by Molecular Dynamics simulations and Density Functional Theory computations

Cited by 18 publications

References 33 publications

On the role of Sm in solidification of Al-Sm metallic glasses

On the role of Sm in solidification of Al-Sm metallic glasses

Detecting Structural Features in Metallic Glass via Synchrotron Radiation Experiments Combined with Simulations

Estudo das propriedades energéticas e estruturais dos sistemas ZrCu, ZrAl, CuAl e ZrCuAl por meio de simulação computacional

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