Please use this identifier to cite or link to this item: http://hdl.handle.net/2080/3590
Title: Determination of free energy difference between anomaly solid-liquid phase transitions of silicon using pseudo-supercritical thermodynamic path: a molecular dynamics study
Authors: Das, Chandan Kumar
Keywords: Molecular Dynamics
LAMMPS
Hysteresis Loop
Pseudo-super-critical Path
Thermodynamic Integration
Issue Date: Sep-2021
Citation: 7th International Conference on New Trends in Chemistry(ICNTC), Istanbul, Turkey, 25-26 September 2021
Abstract: Silicon shows a very different trend while melting. Melting has remained a challenging subject from a long time. Especially, predicting the melting temperature of any solid substance still exists as a problem in many cases. Recently, various studies and new rules and set of parameters have simplified things, but its mechanism is yet to be studied properly and there does not exist any generalized concept regarding this. This work is an attempt to study the mechanism of free energy difference between solid-liquid. In order to understand the free energy difference, it is important to know the interaction potential governing the silicon system. Stillinger-Weber potential is a good model for Si atoms which takes into account two and three particle interactions. Heating and quenching processes is implemented on a system of Si atoms. Free energy gap connecting phases is estimated with the help reversible thermodynamic route. Supercritical path is constructed with the help of more than one reversible thermodynamic path. The best of my knowledge, this is first attempt to implement pseudo-supercritical reversible thermodynamic path for a system whose solid volume is higher than liquid volume at phase transition point.
Description: Copyright of this paper is with proceedings publisher
URI: http://hdl.handle.net/2080/3590
Appears in Collections:Conference Papers

Files in This Item:
File Description SizeFormat 
2021_ICNTC_CKDas_Determination.pdf927.98 kBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.