Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

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

12.12.2012
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:
http://www.northwestern.edu

More articles from Materials Sciences:

nachricht Decoding cement's shape promises greener concrete
08.12.2016 | Rice University

nachricht Scientists track chemical and structural evolution of catalytic nanoparticles in 3-D
08.12.2016 | DOE/Brookhaven National Laboratory

All articles from Materials Sciences >>>

The most recent press releases about innovation >>>

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

Im Focus: Significantly more productivity in USP lasers

In recent years, lasers with ultrashort pulses (USP) down to the femtosecond range have become established on an industrial scale. They could advance some applications with the much-lauded “cold ablation” – if that meant they would then achieve more throughput. A new generation of process engineering that will address this issue in particular will be discussed at the “4th UKP Workshop – Ultrafast Laser Technology” in April 2017.

Even back in the 1990s, scientists were comparing materials processing with nanosecond, picosecond and femtosesecond pulses. The result was surprising:...

Im Focus: Shape matters when light meets atom

Mapping the interaction of a single atom with a single photon may inform design of quantum devices

Have you ever wondered how you see the world? Vision is about photons of light, which are packets of energy, interacting with the atoms or molecules in what...

Im Focus: Novel silicon etching technique crafts 3-D gradient refractive index micro-optics

A multi-institutional research collaboration has created a novel approach for fabricating three-dimensional micro-optics through the shape-defined formation of porous silicon (PSi), with broad impacts in integrated optoelectronics, imaging, and photovoltaics.

Working with colleagues at Stanford and The Dow Chemical Company, researchers at the University of Illinois at Urbana-Champaign fabricated 3-D birefringent...

Im Focus: Quantum Particles Form Droplets

In experiments with magnetic atoms conducted at extremely low temperatures, scientists have demonstrated a unique phase of matter: The atoms form a new type of quantum liquid or quantum droplet state. These so called quantum droplets may preserve their form in absence of external confinement because of quantum effects. The joint team of experimental physicists from Innsbruck and theoretical physicists from Hannover report on their findings in the journal Physical Review X.

“Our Quantum droplets are in the gas phase but they still drop like a rock,” explains experimental physicist Francesca Ferlaino when talking about the...

Im Focus: MADMAX: Max Planck Institute for Physics takes up axion research

The Max Planck Institute for Physics (MPP) is opening up a new research field. A workshop from November 21 - 22, 2016 will mark the start of activities for an innovative axion experiment. Axions are still only purely hypothetical particles. Their detection could solve two fundamental problems in particle physics: What dark matter consists of and why it has not yet been possible to directly observe a CP violation for the strong interaction.

The “MADMAX” project is the MPP’s commitment to axion research. Axions are so far only a theoretical prediction and are difficult to detect: on the one hand,...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

ICTM Conference 2017: Production technology for turbomachine manufacturing of the future

16.11.2016 | Event News

Innovation Day Laser Technology – Laser Additive Manufacturing

01.11.2016 | Event News

#IC2S2: When Social Science meets Computer Science - GESIS will host the IC2S2 conference 2017

14.10.2016 | Event News

 
Latest News

Closing the carbon loop

08.12.2016 | Life Sciences

Applicability of dynamic facilitation theory to binary hard disk systems

08.12.2016 | Physics and Astronomy

Scientists track chemical and structural evolution of catalytic nanoparticles in 3-D

08.12.2016 | Materials Sciences

VideoLinks
B2B-VideoLinks
More VideoLinks >>>