Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:


Best of Both Worlds: Hybrid Approach Sheds Light on Crystal Structure Solution

Researchers combine computational and experimental methods to understand the arrangement of atoms in solids
Understanding the arrangement of atoms in a solid — one of solids’ fundamental properties — is vital to advanced materials research. For decades, two camps of researchers have been working to develop methods to understand these so-called crystal structures. “Solution” methods, championed by experimental researchers, draw on data from diffraction experiments, while “prediction” methods of computational materials scientists bypass experimental data altogether.

While progress has been made, computational scientists still cannot make crystal structure predictions routinely. Now, drawing on both prediction and solution methods, Northwestern University researchers have developed a new code to solve crystal structures automatically and in cases where traditional experimental methods struggle.

Key to the research was integrating evidence about solids’ symmetry — the symmetrical arrangement of atoms within the crystal structure — into a promising computational model.

“We took the best of both worlds,” said Chris Wolverton, professor of materials science and engineering at Northwestern’s McCormick School of Engineering and expert in computational materials science. “Computational materials scientists had developed a great optimization algorithm, but it failed to take into account some important facts gathered by experimentalists. By simply integrating that information into the algorithm, we can have a much fuller understanding of crystal structures.”

The resulting algorithm could allow researchers to understand the structures of new compounds for applications ranging from hydrogen storage to lithium-ion batteries.

A paper describing the research, “A Hybrid Computational-Experimental Approach for Automated Crystal Structure Solution,” was published November 25 in the journal Nature Materials.

While both computational and experimental researchers have made strides in determining the crystal structure of materials, their efforts have some limitations. Diffraction experiments are labor-intensive and have high potential for human error, while most existing computational approaches neglect potentially valuable experimental input.

When computational and experimental research is combined, however, those limitations can be overcome, the researchers found.

In their research, the Northwestern authors seized onto an important fact: that while the precise atomic arrangements for a given solid may be unknown, experiments have revealed the symmetries present in tens of thousands of known compounds. This database of information is useful in solving the structures of new compounds.

The researchers were able to revise a useful model — known as the genetic algorithm, which mimics the process of biological evolution — to take those data into account.

In the paper, the researchers used this technique to analyze the atomic structure of four technologically relevant solids whose crystal structure has been debated by scholars — magnesium imide, ammonia borane, lithium peroxide, and high-pressure silane — and demonstrated how their method would solve their atomic structures.

Bryce Meredig (PhD ’12) was the paper’s lead author.

Megan Fellman | EurekAlert!
Further information:

More articles from Materials Sciences:

nachricht Custom sequences for polymers using visible light
22.03.2018 | Tokyo Metropolitan University

nachricht The search for dark matter widens
21.03.2018 | American Institute of Physics

All articles from Materials Sciences >>>

The most recent press releases about innovation >>>

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

Im Focus: Researchers Discover New Anti-Cancer Protein

An international team of researchers has discovered a new anti-cancer protein. The protein, called LHPP, prevents the uncontrolled proliferation of cancer cells in the liver. The researchers led by Prof. Michael N. Hall from the Biozentrum, University of Basel, report in “Nature” that LHPP can also serve as a biomarker for the diagnosis and prognosis of liver cancer.

The incidence of liver cancer, also known as hepatocellular carcinoma, is steadily increasing. In the last twenty years, the number of cases has almost doubled...

Im Focus: Researchers at Fraunhofer monitor re-entry of Chinese space station Tiangong-1

In just a few weeks from now, the Chinese space station Tiangong-1 will re-enter the Earth's atmosphere where it will to a large extent burn up. It is possible that some debris will reach the Earth's surface. Tiangong-1 is orbiting the Earth uncontrolled at a speed of approx. 29,000 km/h.Currently the prognosis relating to the time of impact currently lies within a window of several days. The scientists at Fraunhofer FHR have already been monitoring Tiangong-1 for a number of weeks with their TIRA system, one of the most powerful space observation radars in the world, with a view to supporting the German Space Situational Awareness Center and the ESA with their re-entry forecasts.

Following the loss of radio contact with Tiangong-1 in 2016 and due to the low orbital height, it is now inevitable that the Chinese space station will...

Im Focus: Alliance „OLED Licht Forum“ – Key partner for OLED lighting solutions

Fraunhofer Institute for Organic Electronics, Electron Beam and Plasma Technology FEP, provider of research and development services for OLED lighting solutions, announces the founding of the “OLED Licht Forum” and presents latest OLED design and lighting solutions during light+building, from March 18th – 23rd, 2018 in Frankfurt a.M./Germany, at booth no. F91 in Hall 4.0.

They are united in their passion for OLED (organic light emitting diodes) lighting with all of its unique facets and application possibilities. Thus experts in...

Im Focus: Mars' oceans formed early, possibly aided by massive volcanic eruptions

Oceans formed before Tharsis and evolved together, shaping climate history of Mars

A new scenario seeking to explain how Mars' putative oceans came and went over the last 4 billion years implies that the oceans formed several hundred million...

Im Focus: Tiny implants for cells are functional in vivo

For the first time, an interdisciplinary team from the University of Basel has succeeded in integrating artificial organelles into the cells of live zebrafish embryos. This innovative approach using artificial organelles as cellular implants offers new potential in treating a range of diseases, as the authors report in an article published in Nature Communications.

In the cells of higher organisms, organelles such as the nucleus or mitochondria perform a range of complex functions necessary for life. In the networks of...

All Focus news of the innovation-report >>>



Industry & Economy
Event News

Virtual reality conference comes to Reutlingen

19.03.2018 | Event News

Ultrafast Wireless and Chip Design at the DATE Conference in Dresden

16.03.2018 | Event News

International Tinnitus Conference of the Tinnitus Research Initiative in Regensburg

13.03.2018 | Event News

Latest News

Modular safety concept increases flexibility in plant conversion

22.03.2018 | Trade Fair News

New interactive map shows climate change everywhere in world

22.03.2018 | Earth Sciences

New technologies and computing power to help strengthen population data

22.03.2018 | Earth Sciences

Science & Research
Overview of more VideoLinks >>>