Rapidly Optimize 2D Materials and Become Uncatchable!
Shorten Graphene Product Development by Years
I was recently asked if FilmDoctor can be used for ultrathin 2D materials like Graphene. Not having tried it myself, I asked Dr Norbert Schwarzer CEO of SiOmec and technical adviser to GP Plasma about it. He answered that it was one of the first materials used to validate FilmDoctor over 25 years ago at the University of Chemnitz theoretical physics department.
Validation was by comparison to a 1st principles non-truncated Molecular Dynamics orbital model and to experimental results. The result … perfect agreement with both! Only the MD model took one month of supercomputer time and FilmDoctor needed only a few seconds on a laptop.
Quick Summary
Figure 1. 2D result of graphene simulation, taking approximately 3 seconds to show the critical von Mises stress location (red) under impact of an ion sized particle. orbital bonds are represented by continuous fields.
>140,000X speed-up in Graphene simulations by use of 1st principles elastic theory [1].
Accelerate product & process development by calculating critical failure modes in seconds!
Uncover the small-scale failures that lead to large-scale problems.
Integrate material property measurement inputs to refine performance simulations.
Reverse optimize from performance need to materials requirement.
Run through thought experiments as fast as you can think of them.
Works for any substrate-material combination [2].
Works for any contact load situation inclusive atomic & ionic [2].
Simulation method matched experimental and non-truncated MD model of Graphene when validating.
Scale invariant, from atomic orbitals to plate tectonics!
Applications for endlessly chargeable batteries, EMP proof computer chips, novel quantum and quantum gravity chip designs, fusion energy and more [2].
Benefit
These massive time savings have a huge impact on the return on investment from labor savings, consumables, and increased machine uptime. Allowing your company to get ahead of the market while reducing capital expenditure.
A tier one automotive supplier accelerated their thin film product development from 3 years down to 3 months!
Classical Molecular Dynamics (MD) and Finite Element (FE) simulation methods are used by scientists and engineers to optimize material designs for different applications or to understand the formation of these materials in manufacturing. But these techniques contain approximations and have limitations in simulating large numbers of atoms and are not invertible for reverse optimization.
First principles analytical physics methods [1] provide the ability to understand how small-scale effects can lead to large scale failure problems. Making it possible to speed up your troubleshooting optimization cycle.
Figure 2. 3D view of von Mises stress for the orbital fields of Graphene on Copper foil under an applied load showing a critical load is reached at the lower σ to π interface.
Due to hyper efficient mathematical physics that is scale invariant (from small to large scale analysis) and invertible (reverse optimizable), the analytical approach takes a few minutes to set up the design problem. The unprecedented simulation speed means it requires just a few seconds to calculate the material performance under desired contact loading conditions.
The use of experimental measurement data input to the simulation allows a layer structure refinement to ensure agreement with experiment and competing methods such as FE and MD. However, without the limitations of those latter methods, in seconds you can run different thought experiments on your laptop if experimental techniques are not available.
Graphene and Graphene-Like Materials
By use of 1st principles derived elastic theory, Carbon's σ and π orbital bonds are simulated as continuous fields allowing for investigations of a variety of contact conditions. The effect of different dopants, charge build up, weakened interfaces and so on can be explored to find critical failure modes and the variety of stress and strain fields.
Figure 3. Animation of 3D view showing the evolution of the von Mises stress field under contact load. The maximum stress is shown in red, when the critical limit is reached it becomes black.
MD approaches use effective potentials with corrections and therefore not a fundamental 1st principles approach since they are not accurate if going for more than 1000 atoms, as they still use tight binding approximations. Today’s workstations may now do the MD calculations within a week, but FD is still just a few seconds on a 1.6GHz, 4-core laptop. This leaves plenty of time to quickly change the material type, properties, or contact conditions to explore a variety of materials solutions.
Interesting Applications
With many potential applications, to name a few there are options for endlessly chargeable batteries, better charge storage, EMP proof computer chips, novel quantum and quantum gravity chip designs, and materials design optimization for fusion energy challenges. The physics offers a variety of novel approaches that are further explored in [2].
Application for interesting materials
FilmDoctor capabilities provide opportunity of novel computer chips from Graphene or Graphene-like materials simulated for inherent stability against high altitude electromagnetic pulse (HEMP) attack.
The computational efficiency allowing for rapid design and development from the required material properties to the process manufacturing limits.
Battery technology can also be optimized to maximize novel material properties for endless charge cycles or optimization for rapid charging.
The re-sputtering of material under high impact conditions can also be simulated and optimized and this may provide interest beyond batteries and chips to those developing Fusion energy devices.
The method is flexible to any substrate and layer thickness from atomic orbital level up to geological scales in kilometers. Further multi-contact conditions can be simulated and instrumented data imported directly from scratch, wear-track and indentation equipment. An unmet opportunity exists for integration with AFM instruments to allow the user to maximize development capability.
If you seek competitive advantage in your market, speak with us about applying FilmDoctor analytical simulation software to your application.
References
[1] N. Schwarzer, “Scale invariant mechanical surface optimization applying analytical time dependent contact mechanics for layered structures”, Chapter 22 in “Applied Nanoindentation in Advanced Materials”, Atul Tiwari (Editor), Sridhar Natarajan (Co-Editor), ISBN: 978-1-119-08449-5, 2017, www.wiley.com/WileyCDA/WileyTitle/productCd-1119084490.html
[2] N. Schwarzer, “Quantum Gravity War: How Will the Nearby Unification of Physics Change the Future of Warfare (1st ed.)”, April 16th 2024, Jenny Stanford Publishing. https://doi.org/10.1201/9781032710709