Hajirah Kanwal

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Questions related from Hajirah Kanwal

Why there are no peaks shown in RDF while simulating the 4H-SiC at different temperature ranges through reaxFF?

I am simulating the SiC at different temperatures to study its structural properties but there occurred no chemical reaction(bond breakage or formation) in the final structure and since the radial...

29 March 2020 9,907 7 View

Which method is better NVT or NHV for MD of SiC in ReaxFF?

I want to study the temperature variation with different energy values by performing MD calculations of bulk SiC and its monolayer. but i am not able to understand its input parameters such as...

04 March 2020 8,857 2 View