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 From ancient fossils to future cars
21.10.2016 | University of California - Riverside

nachricht Study explains strength gap between graphene, carbon fiber
20.10.2016 | Rice 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: New 3-D wiring technique brings scalable quantum computers closer to reality

Researchers from the Institute for Quantum Computing (IQC) at the University of Waterloo led the development of a new extensible wiring technique capable of controlling superconducting quantum bits, representing a significant step towards to the realization of a scalable quantum computer.

"The quantum socket is a wiring method that uses three-dimensional wires based on spring-loaded pins to address individual qubits," said Jeremy Béjanin, a PhD...

Im Focus: Scientists develop a semiconductor nanocomposite material that moves in response to light

In a paper in Scientific Reports, a research team at Worcester Polytechnic Institute describes a novel light-activated phenomenon that could become the basis for applications as diverse as microscopic robotic grippers and more efficient solar cells.

A research team at Worcester Polytechnic Institute (WPI) has developed a revolutionary, light-activated semiconductor nanocomposite material that can be used...

Im Focus: Diamonds aren't forever: Sandia, Harvard team create first quantum computer bridge

By forcefully embedding two silicon atoms in a diamond matrix, Sandia researchers have demonstrated for the first time on a single chip all the components needed to create a quantum bridge to link quantum computers together.

"People have already built small quantum computers," says Sandia researcher Ryan Camacho. "Maybe the first useful one won't be a single giant quantum computer...

Im Focus: New Products - Highlights of COMPAMED 2016

COMPAMED has become the leading international marketplace for suppliers of medical manufacturing. The trade fair, which takes place every November and is co-located to MEDICA in Dusseldorf, has been steadily growing over the past years and shows that medical technology remains a rapidly growing market.

In 2016, the joint pavilion by the IVAM Microtechnology Network, the Product Market “High-tech for Medical Devices”, will be located in Hall 8a again and will...

Im Focus: Ultra-thin ferroelectric material for next-generation electronics

'Ferroelectric' materials can switch between different states of electrical polarization in response to an external electric field. This flexibility means they show promise for many applications, for example in electronic devices and computer memory. Current ferroelectric materials are highly valued for their thermal and chemical stability and rapid electro-mechanical responses, but creating a material that is scalable down to the tiny sizes needed for technologies like silicon-based semiconductors (Si-based CMOS) has proven challenging.

Now, Hiroshi Funakubo and co-workers at the Tokyo Institute of Technology, in collaboration with researchers across Japan, have conducted experiments to...

All Focus news of the innovation-report >>>



Event News

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

14.10.2016 | Event News

Agricultural Trade Developments and Potentials in Central Asia and the South Caucasus

14.10.2016 | Event News

World Health Summit – Day Three: A Call to Action

12.10.2016 | Event News

Latest News

Resolving the mystery of preeclampsia

21.10.2016 | Health and Medicine

Stanford researchers create new special-purpose computer that may someday save us billions

21.10.2016 | Information Technology

From ancient fossils to future cars

21.10.2016 | Materials Sciences

More VideoLinks >>>