Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Sales method pays off for materials scientists--Data mining used to predict crystal structures

20.07.2006
The same computer methods used by online sales sites to suggest books to customers can help predict the crystal structures of materials, MIT researchers have found.

These structures are key to designing new materials and improving existing ones, which means that everything from batteries to airplane wings could be influenced by the new method.

The scientists report their findings in the July 9 online edition of Nature Materials.

Using a technique called data mining, the MIT team preloaded the entire body of historical knowledge of crystal structures into a computer algorithm, or program, which they had designed to make correlations among the data based on the underlying rules of physics.

Harnessing this knowledge, the program then delivers a list of possible crystal structures for any mixture of elements whose structure is unknown. The team can then run that list of possibilities through a second algorithm that uses quantum mechanics to calculate precisely which structure is the most stable energetically - a standard technique in the computer modeling of materials.

"We had at our disposal all of what is known about nature," said Professor Gerbrand Ceder of the Department of Materials Science and Engineering, leader of the research team. Ceder compared the database of crystal structures to the user database of an online bookseller, which can make correlations among millions of customers with similar interests. "If you tell me you've read these 10 books in the last year and you rate them, can I make some prediction about the next book you're going to like?"

The data-mining algorithm captures the physics of crystal structures in nature (provided by the preloaded database) and makes sophisticated correlations to generate an informed list of candidate structures based on historical knowledge. These candidate structures were previously assembled by scientists manually in a time-consuming and subjective process that often amounted to guesswork. The new algorithm, combined with a quantum mechanics algorithm, forms a two-pronged strategy that will make the process faster and more accurate.

Ceder's team of computational modelers can already determine, in the space of just a few days, atomic structures that might take months or even years to elucidate in the lab. In testing on known structures of just two elements, Ceder's group found the new algorithm could select five structures from 3,000-4,000 possibilities with a 90 percent chance of having the true structure among the five.

"It's all about probability and correlations," Ceder said. "Our algorithm gives us the crystal structure with a certain probability. The key was realizing we didn't need more than that. With a short list of candidate structures, I can solve the problem precisely with quantum mechanics."

According to Ceder, the new technique will enable a big leap forward in true computational design of materials with specific properties. For example, "If somebody wants to know whether a material is going to have the right bandgap to be a solar cell, I can't calculate the bandgap if I don't know the structure," he said. (Bandgap determines many properties such as electrical conductivity.) "And if I calculate the bandgap using the wrong structure, I may have a totally irrelevant answer. Properties depend on structure."

Contributing to the work were graduate students Christopher Fischer and Kevin Tibbetts, both of materials science and engineering, and former postdoctoral associate Dane Morgan, now at the University of Wisconsin at Madison.

This work was funded by the National Science Foundation and the Institute for Soldier Nanotechnologies.

Elizabeth A. Thomson | MIT News Office
Further information:
http://www.mit.edu

More articles from Materials Sciences:

nachricht Melting solid below the freezing point
23.01.2017 | Carnegie Institution for Science

nachricht An innovative high-performance material: biofibers made from green lacewing silk
20.01.2017 | Fraunhofer-Institut für Angewandte Polymerforschung IAP

All articles from Materials Sciences >>>

The most recent press releases about innovation >>>

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

Im Focus: Quantum optical sensor for the first time tested in space – with a laser system from Berlin

For the first time ever, a cloud of ultra-cold atoms has been successfully created in space on board of a sounding rocket. The MAIUS mission demonstrates that quantum optical sensors can be operated even in harsh environments like space – a prerequi-site for finding answers to the most challenging questions of fundamental physics and an important innovation driver for everyday applications.

According to Albert Einstein's Equivalence Principle, all bodies are accelerated at the same rate by the Earth's gravity, regardless of their properties. This...

Im Focus: Traffic jam in empty space

New success for Konstanz physicists in studying the quantum vacuum

An important step towards a completely new experimental access to quantum physics has been made at University of Konstanz. The team of scientists headed by...

Im Focus: How gut bacteria can make us ill

HZI researchers decipher infection mechanisms of Yersinia and immune responses of the host

Yersiniae cause severe intestinal infections. Studies using Yersinia pseudotuberculosis as a model organism aim to elucidate the infection mechanisms of these...

Im Focus: Interfacial Superconductivity: Magnetic and superconducting order revealed simultaneously

Researchers from the University of Hamburg in Germany, in collaboration with colleagues from the University of Aarhus in Denmark, have synthesized a new superconducting material by growing a few layers of an antiferromagnetic transition-metal chalcogenide on a bismuth-based topological insulator, both being non-superconducting materials.

While superconductivity and magnetism are generally believed to be mutually exclusive, surprisingly, in this new material, superconducting correlations...

Im Focus: Studying fundamental particles in materials

Laser-driving of semimetals allows creating novel quasiparticle states within condensed matter systems and switching between different states on ultrafast time scales

Studying properties of fundamental particles in condensed matter systems is a promising approach to quantum field theory. Quasiparticles offer the opportunity...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

Sustainable Water use in Agriculture in Eastern Europe and Central Asia

19.01.2017 | Event News

12V, 48V, high-voltage – trends in E/E automotive architecture

10.01.2017 | Event News

2nd Conference on Non-Textual Information on 10 and 11 May 2017 in Hannover

09.01.2017 | Event News

 
Latest News

Tracking movement of immune cells identifies key first steps in inflammatory arthritis

23.01.2017 | Health and Medicine

Electrocatalysis can advance green transition

23.01.2017 | Physics and Astronomy

New technology for mass-production of complex molded composite components

23.01.2017 | Process Engineering

VideoLinks
B2B-VideoLinks
More VideoLinks >>>