Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Diamond-like carbon is formed differently to what was believed -- machine learning enables development of new model

19.04.2018

Customised carbon surfaces can be used in areas such as medical science and water purification.

Researchers at Aalto University and Cambridge University have made a significant breakthrough in computational science by combining atomic-level modelling and machine learning. For the first time, the method has been used to realistically model how an amorphous material is formed at the atomic level: that is, a material that does not have a regular crystalline structure. The approach is expected to have impact on the research of many other materials.


Trajectories followed by incident and knockon atoms during energetic deposition of a tetrahedral amorphous carbon thin film.

Credit: Miguel Caro/Aalto University

'The secret of our success is machine learning, through which we can model the behaviour of thousands of atoms over long periods of time. In this way, we have obtained a more accurate model', explains Postdoctoral Researcher Miguel Caro.

The team's simulations reveal that diamond-like carbon film is formed at the atomic level in a different way than was thought. The prevailing understanding over the last 30 years of the formation mechanism for amorphous carbon film has been based on assumptions and indirect experimental results. Neither a good nor even an adequate atomic-level model has been available up to now. The new method has now overturned the earlier qualitative models and provided a precise atomic-level picture of the formation mechanism.

'Earlier, amorphous carbon films were thought to form when atoms are packed together in a small area. We have demonstrated that mechanical shock waves can cause the formation of diamond-like atoms further away from the point at which the impacting atoms hit the target, reports Caro, who performed the simulations on CSC (IT Center for science) supercomputers, modelling the deposition of tens of thousands of atoms.

Results open up significant new avenues for research

There are countless different uses for amorphous carbon. It is used as a coating in many mechanical applications, such as car motors, for example. In addition, the material can also be used for medical purposes and in various energy-related, biological and environmental applications.

'For us, the most important application is biosensors. We have used very thin amorphous carbon coatings for identifying different biomolecules. In these applications, it is especially important to know the films' electrical, chemical and electrochemical properties and to be able to customise the material for a particular application', explains Professor Tomi Laurila.

Dr Volker Deringer, a Leverhulme Early Career Fellow, is particularly excited about using these methods for amorphous materials.

'Teaming up has been a great success', conclude Deringer and Caro, who are continuing the collaboration between their institutions through ongoing visits. The team expect that their approach will help many others in experimental materials research, because it can give information about materials with a level of precision close to that of quantum mechanical methods, but simultaneously can make use of thousands of atoms and long simulation times. Both of these are extremely important for a realistic picture of the processes in experiments.

'I'm especially excited about the kinds of opportunities this method offers for further research. This atomic-level model produces verifiably correct results that correspond exceptionally well to the experimental results, revealing also for the first time the atomic-level phenomena behind the results. Using the model, we can, for example, predict what kind of carbon surface would be best for measuring neurotransmitters dopamine and serotonin', says Laurila.

###

The research has been published in Physical Review Letters:
Miguel A. Caro, Volker L. Deringer, Jari Koskinen, Tomi Laurila, and Gábor Csányi
Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon
Phys. Rev. Lett. 120, 166101 (2018)
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.120.166101

Further information:
Miguel Caro
Postdoctoral Researcher
Aalto University
miguel.caro@aalto.fi
+ 358504079988

Tomi Laurila
Professor
Aalto University
tomi.laurila@aalto.fi
+358503414375

Dr Volker Deringer
Leverhulme Early Career Fellow
University of Cambridge
vld24@cam.ac.uk
+44 7494 989967

Media Contact

Miguel Caro
miguel.caro@aalto.fi
358-504-079-988

 @aaltouniversity

http://www.aalto.fi/en/ 

Miguel Caro | EurekAlert!

Further reports about: amorphous materials atomic level crystalline structure

More articles from Materials Sciences:

nachricht Electron tomography technique leads to 3-D reconstructions at the nanoscale
24.05.2018 | The Optical Society

nachricht These could revolutionize the world
24.05.2018 | Vanderbilt University

All articles from Materials Sciences >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: Powerful IT security for the car of the future – research alliance develops new approaches

The more electronics steer, accelerate and brake cars, the more important it is to protect them against cyber-attacks. That is why 15 partners from industry and academia will work together over the next three years on new approaches to IT security in self-driving cars. The joint project goes by the name Security For Connected, Autonomous Cars (SecForCARs) and has funding of €7.2 million from the German Federal Ministry of Education and Research. Infineon is leading the project.

Vehicles already offer diverse communication interfaces and more and more automated functions, such as distance and lane-keeping assist systems. At the same...

Im Focus: Molecular switch will facilitate the development of pioneering electro-optical devices

A research team led by physicists at the Technical University of Munich (TUM) has developed molecular nanoswitches that can be toggled between two structurally different states using an applied voltage. They can serve as the basis for a pioneering class of devices that could replace silicon-based components with organic molecules.

The development of new electronic technologies drives the incessant reduction of functional component sizes. In the context of an international collaborative...

Im Focus: LZH showcases laser material processing of tomorrow at the LASYS 2018

At the LASYS 2018, from June 5th to 7th, the Laser Zentrum Hannover e.V. (LZH) will be showcasing processes for the laser material processing of tomorrow in hall 4 at stand 4E75. With blown bomb shells the LZH will present first results of a research project on civil security.

At this year's LASYS, the LZH will exhibit light-based processes such as cutting, welding, ablation and structuring as well as additive manufacturing for...

Im Focus: Self-illuminating pixels for a new display generation

There are videos on the internet that can make one marvel at technology. For example, a smartphone is casually bent around the arm or a thin-film display is rolled in all directions and with almost every diameter. From the user's point of view, this looks fantastic. From a professional point of view, however, the question arises: Is that already possible?

At Display Week 2018, scientists from the Fraunhofer Institute for Applied Polymer Research IAP will be demonstrating today’s technological possibilities and...

Im Focus: Explanation for puzzling quantum oscillations has been found

So-called quantum many-body scars allow quantum systems to stay out of equilibrium much longer, explaining experiment | Study published in Nature Physics

Recently, researchers from Harvard and MIT succeeded in trapping a record 53 atoms and individually controlling their quantum state, realizing what is called a...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

VideoLinks
Industry & Economy
Event News

In focus: Climate adapted plants

25.05.2018 | Event News

Save the date: Forum European Neuroscience – 07-11 July 2018 in Berlin, Germany

02.05.2018 | Event News

Invitation to the upcoming "Current Topics in Bioinformatics: Big Data in Genomics and Medicine"

13.04.2018 | Event News

 
Latest News

In focus: Climate adapted plants

25.05.2018 | Event News

Flow probes from the 3D printer

25.05.2018 | Machine Engineering

Less is more? Gene switch for healthy aging found

25.05.2018 | Life Sciences

VideoLinks
Science & Research
Overview of more VideoLinks >>>