Lennard-Jones parameters for silicon nitride

In summary: Hi Bokul, welcome to the forums. In summary, Silicon Nitride cannot be modeled by L-J type potentials. There are no known ab-initio calculations or experimental data that would provide such information. I would recommend seeking out newer potential families if you are interested in modeling He and S3N4 interactions.
  • #1
Bokul
4
0
Hello Forum,

This is my first time on this forum, so, please, forgive me if I've mistaken the right section for the following question. For my research, I need to know the values of LJ pair-potential parameters: the depth of the potential well and the distance at which the latter becomes zero. I've been looking massively for an answer in the research literature but failed to find ab-initio calculations or experimental data. Maybe there is a standard reference book for such data? Any help would be really appreciated. Thx!
 
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  • #2
Hi Bokul, welcome to the forums.

Although I have not exahusted the literature but I can firmly state that Silicon Nitride can never be modeled by L-J type potential. Indeed I doubt that somebody even managed to parametrize any form of classical potential for this compund (But you need to check this).
L-J is very simple and mainly of theoritecal interest. The best it can do is modelling closed shell nobel gases. But silicon compounds , no way!
 
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  • #3
Hi Useful nucleus,

I am trying to model the interaction between He and S3N4.
 
  • #4
I actually edited my post after realizing that you want to model S3N4
 
  • #5
Probably the simplest nominally applicable potentials would be some variants of Tersoff nature (LJ certainly not), but for actual work would try to seek something which would be founded on some newer potential families.

Bokul said:
Hello Forum,

This is my first time on this forum, so, please, forgive me if I've mistaken the right section for the following question. For my research, I need to know the values of LJ pair-potential parameters: the depth of the potential well and the distance at which the latter becomes zero. I've been looking massively for an answer in the research literature but failed to find ab-initio calculations or experimental data. Maybe there is a standard reference book for such data? Any help would be really appreciated. Thx!
 

1. What are Lennard-Jones parameters for silicon nitride?

Lennard-Jones parameters for silicon nitride are numerical values that describe the interatomic interactions between silicon and nitrogen atoms in the material. They are used in molecular simulations to model the behavior of silicon nitride at the atomic level.

2. How are Lennard-Jones parameters for silicon nitride determined?

Lennard-Jones parameters for silicon nitride are determined through a combination of experimental measurements and theoretical calculations. The parameters are optimized to reproduce the observed properties of silicon nitride, such as its density, melting point, and thermal conductivity.

3. What is the significance of Lennard-Jones parameters for silicon nitride in scientific research?

Lennard-Jones parameters for silicon nitride are important in scientific research as they allow for accurate simulations of the material, which can provide insights into its properties and behavior. They also serve as a basis for developing more complex models for studying the material.

4. Can Lennard-Jones parameters for silicon nitride be used for other materials?

No, Lennard-Jones parameters are specific to a particular material and cannot be used for other materials. This is because the parameters are dependent on the atomic structure and properties of the material, which vary between different substances.

5. Are Lennard-Jones parameters for silicon nitride constantly changing?

The Lennard-Jones parameters for silicon nitride are not constantly changing. Once they have been determined and validated, they are considered to be fixed for that specific material. However, new parameters may be developed as more accurate experimental or theoretical data becomes available.

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