Efectos de forma y tamaño del poro sobre las propiedades mecánicas de las membranas del grafeno nanoporoso

Cabanillas-Casas, Cristopher J.; Cuba-Supanta, Gustavo; Tapia, Justo Rojas; Rojas‐Ayala, C.

doi:10.15446/mo.n62.88422

Cited by 10 publications

(3 citation statements)

References 34 publications

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“…Following the theory of internal friction, which describes the interaction of dislocations with point defects, a decrease in Young's modulus after plastic deformation is a natural consequence of an increase in the dislocation density [6,27,34,35]. It is also known that any discontinuities, such as nanopores that appear in the process of significant plastic deformation, lead to a decrease in the E magnitudes [36][37][38]. In this regard, in the material with the highest defect density (immediately after cold deformation (ρ ∼ = 10 12−13 cм −2 ), one could expect the minimum values of E.…”

Section: Discussionmentioning

confidence: 99%

On Structural Sensitivity of Young’s Modulus of Ni-Rich Ti-Ni Alloy

Рыклина

Murygin

Komarov

et al. 2023

Metals

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When developing bone implants, Young’s modulus is one of the primary characteristics of the material that should be considered. This study focuses on regulating the modulus of Ti-50.8 at.% Ni alloy by varying the grain/subgrain size as well as the initial structure using subsequent aging at 430 °C for 10 h. After post-deformation annealing (PDA), the temperature dependence of Young’s modulus exhibits a pronounced V-shaped character with a minimum at the onset temperature of the forward martensitic transformation, Ms, regardless of the structure. The grain/subgrain size of B2-austenite strongly affects the modulus magnitude. This effect is ambiguous for a material with a grain size range of 0.13–3 µm and depends on the test temperature. The effect of aging on the modulus reduction depends on the initial structure; it is most pronounced in an alloy with a relatively coarse grain size of 9 µm and brings a decrease of 3.8 times at a temperature of 37 °C. Aging of the initially recrystallized Ni-rich NiTi alloy makes it possible to obtain a вone-like elastic modulus of E = 12–13 GPa at an operating temperature of 37 °C. An ultrafine-grained substructure exhibits the same Young’s modulus values in the low temperature range from −100 to 25 °C.

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Section: Discussionmentioning

confidence: 99%

On Structural Sensitivity of Young’s Modulus of Ni-Rich Ti-Ni Alloy

Рыклина

Murygin

Komarov

et al. 2023

Metals

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“…MD simulations have been widely recognized as an alternative and complementary method to study the structural, dynamic, and thermodynamic properties of solids and large materials. Besides, this method is also a powerful tool to investigate the thermal stability, thermal transport, and other physical properties of lowdimensional materials [42,[46][47][48][49]. Subsequently, MD simulations provide detailed information on the structural evolution of nanoparticles and nanoalloys during heating and cooling processes.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

The composition effect on the structural and thermodynamic properties of Cu–Ag–Au ternary nanoalloys: a study via molecular dynamics approach

Cuba-Supanta,

Amao,

Quispe-Huaynasi

et al. 2024

Modelling Simul. Mater. Sci. Eng.

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Metal ternary nanoalloys or trimetallic nanoparticles have emerged, in recent years, as novel and relevant materials in different fields due to the synergy of three metals in a single system that leads to unique physicochemical properties as compared to mono- and bimetallic nanoparticles. In this study, the influence of composition on the structural and thermodynamic properties of Cu-Ag-Au nanoalloys with 5083 atoms is analyzed using molecular dynamics simulations. Relevant thermodynamic quantities are used to describe the melting and solidification behaviors of three models of Cu-Ag-Au nanoalloys. Our results indicate that the melting temperature presents linear and quadratic dependencies with the composition, i.e., for Cu33 Ag67−x Aux , Ag33 Cu67−x Aux , and Au33 Ag67−x Cux are Tm = 912.6 + 1.9x, Tm = 882.3 + 2.7x, and Tm = 1056.6 − 4.9x + 0.07x2, respectively. In addition, most Ag atoms segregate to the surface and the Au and Cu atoms are localized in the center of the nanoalloy during the heating process, and this trend is maintained in the cooling process. The solidification temperature does not have an explicit correlation with the composition. Furthermore, the structural analysis of cooled nanoalloys exhibits local FCC and HCP symmetries, and the excess energy shows that Cu33Ag27Au40, Au33Ag17Cu50, and Ag33Cu37Au30 are relatively more stable to form nanoalloys. Finally, the possibility of controlling the composition in these metal nanoalloys opens up potential applications in plasmonic, catalysis, and bactericidal (by Ag surface segregation) fields.

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“…MD simulations have been widely acknowledged as an alternative and complementary method to study some physical properties of solids and nanostructures. In addition, this method is powerful for investigating the physical properties, thermal transport, and structural and thermal stability of lowdimensional materials [37][38][39][40][41]. Consequently, the MD simulations provide detailed information on the structural evolution of materials at the nanoscale and for large systems consisting of many thousands of atoms during heating and/or cooling processes, unlike experimental techniques.…”

Section: Simulations Implementationmentioning

confidence: 99%

Influence of shell thickness on the thermal stability and melting-like behavior of Al@Fe core–shell nanoparticles from atomistic simulations: a structural and dynamic description

Cuba-Supanta

Vergara

Morales

et al. 2023

J. Phys.: Condens. Matter

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Core-shell nanoparticles (CSNPs) are a class of functional materials that have received important attention nowadays due to their adjustable properties by a controlled tuning of the core or shell. Understanding the thermal response and structural properties of these CSNPs is relevant to carrying out an analysis regarding their synthesis and application at the nanoscale. The present work is aimed to investigate the shell thickness effect on thermal stability and melting behavior of Al@Fe CSNPs by using molecular dynamics simulations. The results are discussed considering the influence of the Fe shell on the Al nanoparticle and analyzing the effect of different shell thicknesses in Al@Fe CSNPs. In general, calorific curves show a smooth energy decline for temperatures greater than room temperature for different shell thicknesses and sizes, corresponding to the inward and outward atomic movement of Al and Fe atoms, respectively, that produce a mixed Al-Fe nanoalloy. Here, the thermal stability of the Al@Fe nanoparticle is gradually lost passing to a liquid-Al@solid-Fe configuration and reaching a mixed Al-Fe state by an exothermic mechanism. Combining quantities of the atomic diffusion and structural identification, a stepped structural transition of the system is subsequently observed, where the melting-like point was estimated. Furthermore, it is observed that the Al@Fe CSNPs with greater stability are obtained with a thick shell and a large size. The ability to control shell thickness and vary the size opens up attractive opportunities to synthesize a broad range of new materials with tunable catalytic properties.

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Efectos de forma y tamaño del poro sobre las propiedades mecánicas de las membranas del grafeno nanoporoso

Cited by 10 publications

References 34 publications

On Structural Sensitivity of Young’s Modulus of Ni-Rich Ti-Ni Alloy

On Structural Sensitivity of Young’s Modulus of Ni-Rich Ti-Ni Alloy

The composition effect on the structural and thermodynamic properties of Cu–Ag–Au ternary nanoalloys: a study via molecular dynamics approach

Influence of shell thickness on the thermal stability and melting-like behavior of Al@Fe core–shell nanoparticles from atomistic simulations: a structural and dynamic description

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