Subscribe free to our newsletters via your
. 24/7 Space News .

Largest database of elastic properties accelerates material science
by Staff Writers
Berkeley CA (SPX) Apr 09, 2015

Berkeley Lab scientists Wei Chen, Maarten de Jong, and Mark Asta (from left) have published the world's largest set of data on the complete elastic properties of inorganic compounds. Image courtesy Roy Kaltschmidt/Berkeley Lab. For a larger version of this image please go here.

Scientists at the Department of Energy's Lawrence Berkeley National Laboratory (Berkeley Lab) have published the world's largest set of data on the complete elastic properties of inorganic compounds, increasing by an order of magnitude the number of compounds for which such data exists.

This new data set is expected to be a boon to materials scientists working on developing new materials where mechanical properties are important, such as for hard coatings, or stiff materials for cars and airplanes.

While there is previously published experimental data for approximately a few hundred inorganic compounds, Berkeley Lab scientists, using the infrastructure of the Materials Project, have calculated the complete elastic properties for 1,181 inorganic compounds, with dozens more being added every week.

Their research was recently published in the open-access Nature Publishing Group journal Scientific Data, in a paper titled, "Charting the complete elastic properties of inorganic crystalline compounds."

The two lead authors are Berkeley Lab scientists Maarten de Jong and Wei Chen. Co-authors include Kristin Persson, Mark Asta, Thomas Angsten, and Anubhav Jain of Berkeley Lab as well as collaborators from UC San Diego, Delft University of Technology, Eindhoven University of Technology, Duke University, and MIT.

The calculated elastic constants "show an excellent correlation with experimental values," their paper reports.

Harnessing the power of the Materials Project
The Materials Project is a Google-like database of material properties aimed at accelerating innovation; it uses supercomputers to calculate the properties of all known materials based on first-principles quantum-mechanical frameworks. Co-founded and co-led by Persson and MIT's Gerbrand Ceder, the Materials Project has attracted more than 10,000 users since launching in 2011.

The elastic properties of a material are important for material design but quite difficult and tedious to measure experimentally, according to Asta, a Berkeley Lab materials scientist who is also chair of the Department of Materials Science and Engineering at UC Berkeley. A compound's elastic constant is not just one number but a whole tensor, or array of numbers, because the direction in which a material is being pulled or sheared matters.

"In a crystal, the atoms are stacked in certain ways," he explained. "If one pulls in one direction, they will measure the stiffness of bonds between a certain arrangements of atoms, but if one pulls in a different direction, the stiffness of different combinations of bonds are measured. So the relationship between force and displacement depends on the direction of the force relative to the arrangement of atoms that make a crystal structure. And in addition to pulling there's also shearing. So the elastic constant tensor can have up to 21 independent numbers."

Being able to measure all this in the lab requires high-quality materials and equipment, which is one reason for the dearth of experimental data. The Berkeley Lab researchers estimated that no more than 200 materials have been characterized experimentally for their full elastic constant tensor.

Another reason the elastic tensor data has been lacking is that methods for performing calculations of this property in a high-throughput manner have become available only recently. "The computational methods have been available for quite some time, probably at least 20 years, but it's the infrastructure of the Materials Project that has enabled us to automate the whole process," said Chen, one of the lead co-authors. "These calculations are tricky to do. Even this year, you can find papers where they have run a calculation for just one elastic constant."

Asta explained that the Materials Project infrastructure allows the development of custom workflows, and efficient interfacing to the supercomputers, such as those at Berkeley Lab's National Energy Research Scientific Computing Center (NERSC), which were used in the calculations. "The Materials Project infrastructure enables a calculation to recover when something's not happening right," he said.

Study yields big surprise: new thermoelectric material discovered
What makes this data even more useful is that the elastic constant can be used to predict some other useful material properties, including thermal conductivity, which is very difficult to calculate. "From a materials design standpoint, what's really intriguing about the elastic constant is that it correlates with much more complex properties of a material, so it can be used as a way of screening for other properties," said Asta.

In fact, in running a large-scale screening of materials, the Berkeley Lab scientists have discovered a new thermoelectric material, which will be described in a forthcoming paper. Thermoelectrics convert heat to energy and should have low thermal conductivity; finding a new thermoelectric material that is significantly cheaper or more efficient could lead to a breakthrough energy technology to convert waste heat to electricity.

"We had our experimental collaborators successfully synthesize the material, and they validated our prediction," Chen said. "So it is very promising. We are now doing more work to further enhance its properties while also doing a larger-scale screening to look for even better thermoelectric materials."

The compound they found belongs to a new class of compounds that was not being explored for thermoelectrics.

Future work: let the machine do the learning
There are an estimated 50,000 inorganic compounds; given enough time, the Materials Project could eventually calculate the elastic tensor for all of them. But the scientists are now looking at how the process can be accelerated even more. "We want to use statistical learning to extract information to build predictive models in order to predict the elastic constants," Chen said.

For example, machine-learning algorithms have identified the volume per atom of a material as a key descriptor of the material's bulk modulus, which is a measure of the pressure required to change the volume of a material.

"If we can come up with a trained algorithm that can relate elastic properties to very simply computed properties that we already have from the Materials Project or from experiments, then we can make predictions across a much broader range of materials," Asta said.

Thanks for being here;
We need your help. The SpaceDaily news network continues to grow but revenues have never been harder to maintain.

With the rise of Ad Blockers, and Facebook - our traditional revenue sources via quality network advertising continues to decline. And unlike so many other news sites, we don't have a paywall - with those annoying usernames and passwords.

Our news coverage takes time and effort to publish 365 days a year.

If you find our news sites informative and useful then please consider becoming a regular supporter or for now make a one off contribution.
SpaceDaily Contributor
$5 Billed Once

credit card or paypal
SpaceDaily Monthly Supporter
$5 Billed Monthly

paypal only


Related Links
Lawrence Berkeley National Laboratory
Space Technology News - Applications and Research

Comment on this article via your Facebook, Yahoo, AOL, Hotmail login.

Share this article via these popular social media networks DiggDigg RedditReddit GoogleGoogle

Memory Foam Mattress Review
Newsletters :: SpaceDaily :: SpaceWar :: TerraDaily :: Energy Daily
XML Feeds :: Space News :: Earth News :: War News :: Solar Energy News

Building sound foundations: A matter of granular dynamics
London, UK (SPX) Apr 05, 2015
Sand, rocks, grains, salt or sugar are what physicists call granular media. A better understanding of granular media is important - particularly when mixed with water and air, as it forms the foundations of houses and off-shore windmills. Until recently, there was no single theory that could account for granular media's flows at different speeds. Now, a new theory dubbed GSH, which stands ... read more

Moon formed when young Earth and little sister collided

Will the moon's first inhabitants live in giant lava tubes?

Soft Landing on the Moon an Extraordinary Challenge

Stop blaming the moon

Team Returning Orbiter to Duty After Computer Swap

More evidence for groundwater on Mars

Scars on Mars from 2012 Rover Landing Fade - Usually

Bill Nye and others discussing taking humans to Mars by 2033

How To Train Your Astronauts

Plants Use Sixth Sense for Growth Aboard the Space Station

Air Scrubber Plus Brings Space Age Technology Down To Earth

NASA Announces New Partnerships with Industry for Deep-Space Skills

Chinese scientists mull power station in space

China completes second test on new carrier rocket's power system

China's Yutu rover reveals Moon's "complex" geological history

China's Space Laboratory Still Cloaked

NASA drives future discoveries with new ISS information system

Cosmonauts Take Tablet Computer Into Space

Russia announces plan to build new space station with NASA

Soyuz spacecraft docks at ISS for year-long mission

THOR 7 encapsulation as next Ariane 5 campaigns proceeds

Soyuz Installed at Baikonur, Expected to Launch Wednesday

Soyuz ready March 27 flight to deploy two Galileo navsats

UAE Moves to Purchase Russian Spacecraft Launch Platform

Earthlike 'Star Wars' Tatooines may be common

Planets in the habitable zone around most stars, calculate researchers

Our Solar System May Have Once Harbored Super-Earths

SOFIA Finds Missing Link Between Supernovae and Planet Formation

Skin tough

Physicists create new molecule with record-setting dipole moment

Pick a color, any color

Amazon gives new power to personal assistant, 'Alexa'

The content herein, unless otherwise known to be public domain, are Copyright 1995-2014 - Space Media Network. All websites are published in Australia and are solely subject to Australian law and governed by Fair Use principals for news reporting and research purposes. AFP, UPI and IANS news wire stories are copyright Agence France-Presse, United Press International and Indo-Asia News Service. ESA news reports are copyright European Space Agency. All NASA sourced material is public domain. Additional copyrights may apply in whole or part to other bona fide parties. Advertising does not imply endorsement, agreement or approval of any opinions, statements or information provided by Space Media Network on any Web page published or hosted by Space Media Network. Privacy Statement All images and articles appearing on Space Media Network have been edited or digitally altered in some way. Any requests to remove copyright material will be acted upon in a timely and appropriate manner. Any attempt to extort money from Space Media Network will be ignored and reported to Australian Law Enforcement Agencies as a potential case of financial fraud involving the use of a telephonic carriage device or postal service.