Simulation of thermal stress and buckling instability in Si/Ge and Ge/Si core/shell nanowires

Das, Suvankar; Moitra, Amitava; Bhattacharya, M.; Dutta, Ashudeb

doi:10.3762/bjnano.6.201

Cited by 5 publications

(3 citation statements)

References 38 publications

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“…However, here we study the diamond lattice structure of the carbon-group materials, partly because nanowire experiments 4,22,23,26 use such materials. We note that the diamond lattice can be conveniently considered as embedded in the 'diamond cubic' crystal structure units, as shown in Fig.…”

Section: Methodsmentioning

confidence: 99%

“…Despite such favorable characteristics, the thermal stability of Si-and Ge-based semiconductor nanowires and their morphological evolution under elevated temperatures have recently been of concern [21][22][23][24][25][26][27][28][29] . In general, since nanowires have small size and large area-to-volume ratio, their physical properties differ from those of bulk materials, they tend to form bulges and eventually break-up into isomeric nanoparticles at the premelting temperatures [25][26][27][28][29][30][31][32][33][34][35] . Although this effect can be favorably exploited in the design of optical waveguides [36][37] , naturally, it also impairs the optoelectrical properties of the system.…”

Section: Introductionmentioning

confidence: 99%

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Restructuring and breakup of nanowires with the diamond cubic crystal structure into nanoparticles

Gorshkov

Tereshchuk

Sareh

2020

Materials Today Communications

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A kinetic Monte Carlo approach is applied to study physical mechanisms responsible for the breakup of nanowires with the diamond cubic crystal structure into a chain of nanoparticles discovered in preceding experiments on Silicon nanowires. We show that this process is based on the well-known mechanism of roughening transition, which specifically manifests itself in quasi-one-dimensional systems/nanowires with a pronounced anisotropy of the surface energy density. Depending on the temperature and orientation of the nanowire relative to its internal crystal structure, the wavelengths of substantial cross-sectional modulations exceed its initial radius by 4 to 18 times. For certain orientations, a straight nanowire at the initial stage of evolution forms a serpentine/helical structure. The scenarios of the stage of nanowire ruptures into single nanoclusters are also diverse: either each spindle-shaped region of the nanowire transforms into a separate drop (by long-wave surface perturbations), or the adjacent short-scale beads absorb each other due to the Ostwald ripening effect, which can be accompanied by the formation of long-lived many-body dumbbells. The discovered features of the dynamics of quasi-onedimensional systems expand our conceptions of the physical mechanisms involved in the breakup of nanowires (presented by Nichols and Mullins as a classical model for such instabilities) which could be useful in applications based on chains of ordered nanoparticles. Manuscript & Supplementary FileWe have also found out the possibility of the formation of helicoidal fragments, extended snakelike configurations, and many-body long-lived structures (see 'Movie S1' and 'Movie S2' in the Supplementary Information). In conclusion, we note that the disintegration processes of nanowires with the diamond cubic crystal structure are strikingly different from the break-up processes of nanowires with the FCC (face centered cubic) lattice structure 30-33 , even though the Wulff configurations 48,49 for these types of crystal lattices are visually very similar.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Restructuring and breakup of nanowires with the diamond cubic crystal structure into nanoparticles

Gorshkov

Tereshchuk

Sareh

2020

Materials Today Communications

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“…cập [34][35][36][37][38][39][40][41][42][43] . Ứng suất nhiệt và sự mất ổn định của Si/Ge NWs cũng đã được D. Suvankar và đồng nghiệp 44 khảo sát bằng phương pháp mô phỏng động lực học phân tử.…”

Section: Giới Thiệuunclassified

Investigate the mechanical properties of Si/Ge (Ge/Si) core-shell nanowires: A molecular dynamics study

Thanh¹,

Hung²,

Huy³

et al. 2020

Sci. Tech. Dev. J.- Eng. Tech.

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Nanowires (NWs) have been used increasingly in practice due to their outstanding mechanical, physical, and chemical properties. In this paper, we use the molecular dynamics (MD) method to investigate the mechanical properties of NWs (Si/Ge, Ge/Si) with a core-shell structure under the axial tensile strain along the <100>/{100} direction. Our results show that the strength and elastic modulus of Ge/Si and Si/Ge NWs depend on the composition and size of the core/shell crosssection. The strength and strain of Ge/Si NW decrease with increasing the size of the core crosssection because of the lattice mismatch between two layers of core/shell materials. The elastic modulus of Ge/Si NWs increases with the increasing the size of the core cross-section, while the elastic modulus of the Si/Ge NW decreases. In addition, the theoretical strength and elastic modulus of Ge/Si NWs reduce with the growth of the temperature. Furthermore, we also investigate the effect of strain rate on the mechanical properties of the Ge/Si NWs. The obtained results of the study provide the intrinsic properties of the core-shell NWs and also help in the design and fabrication of electronic and optical devices based on the Ge/Si NWs.

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On the elastic modulus, and ultimate strength of Ge, Ge-Si nanowires

Nath¹,

Peyada

Kim

2020

Computational Materials Science

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Simulation of thermal stress and buckling instability in Si/Ge and Ge/Si core/shell nanowires

Cited by 5 publications

References 38 publications

Restructuring and breakup of nanowires with the diamond cubic crystal structure into nanoparticles

Restructuring and breakup of nanowires with the diamond cubic crystal structure into nanoparticles

Investigate the mechanical properties of Si/Ge (Ge/Si) core-shell nanowires: A molecular dynamics study

On the elastic modulus, and ultimate strength of Ge, Ge-Si nanowires

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