DL_POLY: Application to molecular simulation

Smith, William R.; Yong, Chin W.; Rodger, P. Mark

doi:10.1080/08927020290018769

Cited by 611 publications

(464 citation statements)

References 79 publications

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“…To simulate uniaxial tensile loading, a deformation increment along the [1 1 1] direction is applied in two steps: a modified isothermal-isobaric ensemble is first used to stretch a GaAs NW with a strain rate of 0.001 ps À1 for 1 ps [20]; then the axial strain is held while the NW is relaxed for 6 ps via a canonical ensemble to obtain its mechanical parameters [21]. In each loading step, the nominal strain is applied with a small increment of 0.1%.…”

Section: Methodsmentioning

confidence: 99%

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Self-Healing of Fractured GaAs Nanowires

et al. 2011

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Molecular dynamics simulations are performed to investigate a spontaneous self-healing process in fractured GaAs nanowires with a zinc blende structure. The results show that such self-healing can indeed occur via rebonding of Ga and As atoms across the fracture surfaces, but it can be strongly influenced by several factors, including wire size, number of healing cycles, temperature, fracture morphology, oriented attachment and atomic diffusion. For example, it is found that the self-healing capacity is reduced by 46% as the lateral dimension of the wire increases from 2.3 to 9.2 nm, and by 64% after 24 repeated cycles of fracture and healing. Other factors influencing the self-healing behavior are also discussed.

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Section: Methodsmentioning

confidence: 99%

“…[23]. All the calculations are carried out using the DL_POLY2.20 package [21]. It is shown that, due to the higher stress state in the surface area of NWs [24][25][26][27], the Young's modulus of NWs varies with their lateral dimensions.…”

Section: Methodsmentioning

confidence: 99%

Self-Healing of Fractured GaAs Nanowires

et al. 2011

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“…First, a modified isothermal-isobaric ensemble is used to stretch NWs with a strain rate of 0.001 ps −1 for 1 ps, which results in a nominal strain of 0.1% at each deformation increment [26]. The axial strain is then held and NWs are relaxed for 6 ps via a canonical ensemble [27]. The stress tensor is calculated by a modified virial formula which is independent of the kinetic energy or mass transfer and can be identified with the Cauchy stress [28].…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…More details of numerical techniques were discussed in [29]. All calculations were carried out with the DL POLY2.20 package [27].…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Influence of microstructures on mechanical behaviours of SiC nanowires: a molecular dynamics study

Wang

et al. 2011

Nanotechnology

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The tensile behaviours of [111]-oriented SiC nanowires with various microstructures are investigated by using molecular dynamics simulations. The results revealed the influence of microstructures on the brittleness and plasticity of SiC nanowires. Plastic deformation is mainly induced by the anti-parallel sliding of 3C grains along an intergranular amorphous film parallel to the (111) plane and inclined at an angle of 19.47 • with respect to the nanowire axis. Our study suggests that the wide dispersion of mechanical properties of SiC nanowires observed in experiments might be attributed to their diverse microstructures.

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“…Notice that in (20), assuming x i (t 0 ) and x i (t 0 − t) are exact, and assuming we have a perfect computer with no machine error storing the numbers or carrying out floating-point operations, the computed x i (t 0 + t) would still be off from the real x i (t 0 + t) by O(( t) 4 ), which is defined as the local truncation error (LTE). LTE is an intrinsic error of the algorithm.…”

Section: Verlet Algorithmmentioning

confidence: 99%

Basic Molecular Dynamics

2005

Handbook of Materials Modeling

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A working definition of molecular dynamics (MD) simulation is technique by which one generates the atomic trajectories of a system of N particles by numerical integration of Newton's equation of motion, for a specific interatomic potential, with certain initial condition (IC) and boundary condition (BC).Consider, for example (see Fig. 1), a system with N atoms in a volume . We can define its internal energy: E ≡ K + U , where K is the kinetic energy,and U is the potential energy,x 3N (t) denotes the collective of 3 D coordinates x 1 (t), x 2 (t), . . . , x N (t). Note that E should be a conserved quantity, i.e., a constant of time, if the system is truly isolated.One can often treat a MD simulation like an experiment. Below is a common flowchart of an ordinary MD run:in which we fine-tune the system until it reaches the desired condition (here, temperature T and pressure P), and then perform property averages, for instance calculating the radial distribution function g(r)[1] or thermal conductivity [2]. One may also perform a non-equilibrium MD calculation, during which the system is subjected to perturbational or large external driving forces, 565 S. Yip (ed.), Handbook of Materials Modeling,

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DL_POLY: Application to molecular simulation

Cited by 611 publications

References 79 publications

Self-Healing of Fractured GaAs Nanowires

Self-Healing of Fractured GaAs Nanowires

Influence of microstructures on mechanical behaviours of SiC nanowires: a molecular dynamics study

Basic Molecular Dynamics

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