Trouble with LAMMPS: Melting Gold at 100K?

  • Thread starter hillgreen
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In summary, the speaker is an undergraduate researcher using an MD simulation with LAMMPS to study the melting temperature of gold. They are having trouble with their sample melting at 100K despite using different methods like nph and temp/rescale. They are seeking help and suggestions, including posting to the LAMMPS mailing list, which is known for being an active source of information. They are also questioning if their units are correctly selected for the EAM potential.
  • #1
hillgreen
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I am an undergrad researcher trying to study the melting temperature of gold using an MD simulation with LAMMPS.
I'm trying to do some preliminary exercises to make sure that I understand how the program works. I'm working on finding the thermal expansion coefficient by heating up a 5 by 5 by 5 block of FCC gold (using the gold eam potential that came with LAMMPS) and measuring the lattice parameter at each temperature. Unfortunately, my sample seems to be melting at 100K :confused:. My units are set to real, which should mean that everything is measured in K. I've tried using nph and temp/rescale, npt, nve with press/brendensen and temp/rescale. All of these result in a complete loss of all crystal structure. I even tried just leaving the sample on NVT without modifying the pressure and it still melted. Any ideas as to why this is happening? Please help!
 
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  • #2
Not sure... I also use LAMMPS, though I don't have experience with the problem you're doing. I would suggest posting to the LAMMPS mailing list. It's really active, and the creators of lammps will help you out there. The link is on the main page.
 
  • #3
Yeah, the LAMMPS mailing list is an active source for everything related. Since my problems are too cheap to use gold and haven't used it in anything, are you sure your system of units is selected appropriately with respect to the EAM potential (i.e. that it isn't given in metal units)?
 

1. What is LAMMPS and why is it used?

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a software package used for molecular dynamics simulations. It is designed to study the behavior of atoms and molecules in various systems, such as liquids, solids, and gases. It is commonly used in research to understand the physical properties and behaviors of materials at the atomic level.

2. Can gold be melted at 100K using LAMMPS?

No, it is not possible to melt gold at 100K using LAMMPS. Gold has a melting point of 1337.33K, which is significantly higher than 100K. While LAMMPS can simulate the melting of materials, it cannot change the fundamental properties of the material being studied. Therefore, it is not possible to melt gold at such a low temperature using this software.

3. What are the challenges of simulating melting gold at 100K using LAMMPS?

There are several challenges to simulating melting gold at 100K using LAMMPS. Firstly, as mentioned before, gold has a high melting point, which means it requires a lot of energy to melt. Secondly, LAMMPS is not designed to simulate such low temperatures, as it is primarily used for simulations at higher temperatures. Finally, the accuracy of the simulation is also a challenge as it depends on the input parameters and the model used for the simulation.

4. How can LAMMPS be used to study the melting of gold at higher temperatures?

LAMMPS can be used to study the melting of gold at higher temperatures by changing the input parameters, such as temperature and energy, to simulate the desired temperature. Additionally, different models and potentials can be used to improve the accuracy of the simulation. It is also important to validate the results of the simulation with experimental data to ensure the accuracy of the simulation.

5. What are the potential applications of simulating melting gold at 100K using LAMMPS?

Though it is not possible to melt gold at 100K using LAMMPS, simulating such extreme conditions can help in understanding the behavior of materials at low temperatures and provide insights into the properties of materials at the atomic level. This information can then be used in various applications, such as designing new materials for extreme environments, improving the manufacturing process of materials, and developing new technologies, such as high-temperature superconductors.

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