The study of melting stage of bulk silicon using molecular dynamics simulation

Zhang, S.L.; Zhang, X.Y.; Qi, Li; Wang, L.M.; Zhu, Yujie; Liu, R.P.

doi:10.1016/j.physb.2011.04.005

Cited by 14 publications

(5 citation statements)

References 30 publications

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“…Having defects, which in this case are introduced as “cracks” within the system, be it a TAG system or otherwise, has been shown to be very important to avoid superheating of the system and thus avoid overestimation of the melting point. The presence of voids lowers the estimated melting point due to a lowering of the melting nucleation energy until a plateau is reached with increasing void size. ,− While the proportion of the size of the defect to the crystal size is orders of magnitude larger than that observed in real crystals, this methodology has been shown to be both simple and effective. A more in-depth discussion on this can be found in our previous paper and elsewhere. , Plotting the average melting onset temperature versus the void size in the crystal shows a clear decrease in the average melting point with increasing void size until a plateau is reached, followed by a sharp decrease in the melting point at larger void sizes, indicating the mechanical collapse of the system, with the melting point before the drop taken to be the melting point of the system. , This methodology was tested on five different TAGs, including the TAGs being used in this study, with the simulated melting points being in very good agreement with the empirical melting points …”

Section: Resultsmentioning

confidence: 99%

Predicting Lipid Eutectics Using Coarse-Grained Molecular Dynamics

Cordina,

Smith,

Tuttle

2023

J. Phys. Chem. B

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Binary triacylglyceride (TAG) systems are known to exhibit nonlinear/eutectic behavior, and predicting this is not straightforward unless the thermodynamic properties of the constituent TAGs are known. While this kind of behavior has been shown previously using molecular dynamics, this was carried out using an atomistic force field and fully saturated symmetric TAGs. In this study, we simulate the changing melting point of binary unsaturated asymmetric TAG systems using a coarse-grained force field. While the simulated melting temperatures of the various TAG ratios are generally found to be less than the empirical values, the nonlinear/eutectic behavior is reproduced very well for the three different binary TAG systems used. Hence, this opens up the possibility of being able to simulate the behavior of different, unknown TAG systems.

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Section: Resultsmentioning

confidence: 99%

Predicting Lipid Eutectics Using Coarse-Grained Molecular Dynamics

Cordina,

Smith,

Tuttle

2023

J. Phys. Chem. B

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“…The system includes 4096 silicon atoms with periodic boundary condition (PBC). The atomic interactions are described using the Stillinger–Weber potential (SW potential) 37 , which is known to reproduce qualitatively the behavior of silicon well 33 38 . To obtain the supercooled liquid, the initial equilibrium liquid drop some temperature, such as 10 K, and repeat a relaxation under constant number, pressure, temperature (NPT) ensemble.…”

Section: Methodsmentioning

confidence: 99%

Polymorphism in glassy silicon: Inherited from liquid-liquid phase transition in supercooled liquid

Zhang

Wang

Zhang

et al. 2015

Sci Rep

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Combining molecular dynamics (MD) simulation and Voronoi polyhedral analyses, we discussed the microstructure evolution in liquid and glassy silicon during cooling by focusing on the fraction of various clusters. Liquid-liquid phase transition (LLPT) is detected in supercooled liquid silicon However, freezing the high-density liquid (HDL) to the glassy state is not achieved as the quenching rate goes up to 1014 K/s. The polyamorphism in glassy silicon is found to be mainly associated with low-density liquid (LDL).

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“…78 This index is a simple but effective measure of thermally driven disorder and is often used to characterize the thermal evolution of systems. [79][80][81] In many cases, this parameter has proved advantageous over an order parameter 82 and potential energy. 83 For a system of N atoms, the local Lindemann index, d i , for the i-th atom in the system is defined as the rootmean-squared (rms) bond length fluctuation,…”

Section: Methodsmentioning

confidence: 99%