Application of molecular dynamics simulation in mechanical problems

Zhou, Kun; Liu, Bo

doi:10.1016/b978-0-12-816419-8.00010-6

Cited by 9 publications

(7 citation statements)

References 68 publications

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“…Although these two manners of strain application result in a similar scenario, values of the fracture strength of covalent systems for dynamic loading can be overestimated. As it is mentioned in [ 44 ], under dynamic load the covalent networks exhibit brittle fracture instead of ductile because of insufficient structure relaxation.…”

Section: Discussionmentioning

confidence: 99%

“…To apply the load to the system, boundaries of the simulation cell are moved with the given strain rate, which is the displacement-control method. In this work, two types of a tensile load of a Ni/graphene composite are considered: dynamic and incremental uniaxial tension [ 44 ]. For the dynamic types of loading, strain monotonically increases with time, and borders of the simulation cell are displaced continuously.…”

Section: Methodsmentioning

confidence: 99%

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Methodologyfor Molecular Dynamics Simulation of Plastic Deformation of a Nickel/Graphene Composite

et al. 2022

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In this study, some features of molecular dynamics simulation for evaluating the mechanical properties of a Ni/graphene composite and analyzing the effect of incremental and dynamic tensile loading on its deformation are discussed. A new structural type of the composites is considered: graphene network (matrix) with metal nanoparticles inside. Two important factors affecting the process of uniaxial tension are studied: tension strain rate (5 ×10−3 ps−1 and 5 ×10−4 ps−1) and simulation temperature (0 and 300 K). The results show that the strain rate affects the ultimate tensile strength under tension: the lower the strain rate, the lower the critical values of strain. Tension at room temperature results in lower ultimate tensile strength in comparison with simulation at a temperature close to 0 K, at which ultimate tensile strength is closer to theoretical strength. Both simulation techniques (dynamic and incremental) can be effectively used for such a study and result in almost similar behavior. Fabrication technique plays a key role in the formation of the composite with low anisotropy. In the present work, uniaxial tension along three directions shows a big difference in the composite strength. It is shown that the ultimate tensile strength of the Ni/graphene composite is close to that of pure crumpled graphene, while the ductility of crumpled graphene with metal nanoparticles inside is two times higher. The obtained results shed the light on the simulation methodology which should be used for the study of the deformation behavior of carbon/metal nanostructures.

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Section: Discussionmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Methodologyfor Molecular Dynamics Simulation of Plastic Deformation of a Nickel/Graphene Composite

et al. 2022

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“…To obtain graphene fiber, biaxial compression is applied (

= 0) at 300 K with a given strain rate

= 0.01 ps

. As mentioned in [ 75 ], there can be different ways to apply the deformation to the simulation box. In this work, compression is applied to the whole simulation box.…”

Section: Methodsmentioning

confidence: 99%

Mechanical Properties of Graphene Networks under Compression: A Molecular Dynamics Simulation

Polyakova

Baimova

2023

IJMS

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Molecular dynamics simulation is used to study and compare the mechanical properties obtained from compression and tension numerical tests of multilayered graphene with an increased interlayer distance. The multilayer graphene with an interlayer distance two-times larger than in graphite is studied first under biaxial compression and then under uniaxial tension along three different axes. The mechanical properties, e.g., the tensile strength and ductility as well as the deformation characteristics due to graphene layer stacking, are studied. The results show that the mechanical properties along different directions are significantly distinguished. Two competitive mechanisms are found both for the compression and tension of multilayer graphene—the crumpling of graphene layers increases the stresses, while the sliding of graphene layers through the surface-to-surface connection lowers it. Multilayer graphene after biaxial compression can sustain high tensile stresses combined with high plasticity. The main outcome of the study of such complex architecture is an important step towards the design of advanced carbon nanomaterials with improved mechanical properties.

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“…Однако результаты, полученные с помощью численных методов, в значительной степени зависят от методики моделирования [20]. Например, в [49] показано, что при динамической нагрузке ковалентные сетки из-за недостаточной релаксации структуры демонстрируют хрупкое разрушение вместо пластического. Растяжение композитов на основе графеновой сетки приводит к другому сценарию [50]: значения предела прочности ковалентных систем при динамическом нагружении могут быть завышены.…”

Section: результаты моделирования 21 прочность на растяжениеunclassified

Влияние Дислокационных Диполей С Разным Плечом На Деформационное Поведение Графена: Молекулярная Динамика

Ахунова¹,

Baimova²

2023

Журнал Технической Физики

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The molecular dynamics simulation is used to analyze the features of the deformation behavior and the process of fracture of graphene with dislocation dipoles with different arm. Moreover, the wrinkling of graphene during deformation is taken into account, which greatly reduces the strength of graphene. It has been established that an increase in temperature slightly affects the mechanical properties of graphene with dislocation dipoles, in contrast to defect-free graphene and graphene with a Stone–Wales defect. It is shown that a change in the distance between dislocations in a dipole does not significantly affect the elastic modulus and graphene strength. However, the presence of dislocation dipoles can affect graphene wrinkling during stretching.

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Application of molecular dynamics simulation in mechanical problems

Cited by 9 publications

References 68 publications

Methodologyfor Molecular Dynamics Simulation of Plastic Deformation of a Nickel/Graphene Composite

Methodologyfor Molecular Dynamics Simulation of Plastic Deformation of a Nickel/Graphene Composite

Mechanical Properties of Graphene Networks under Compression: A Molecular Dynamics Simulation

Влияние Дислокационных Диполей С Разным Плечом На Деформационное Поведение Графена: Молекулярная Динамика

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