Ames Laboratory scientists Bruce Harmon, Kai-Ming Ho, and Cai-Zhuang Wang, have been awarded 45 million processor-hours of computer time on Titan, the world’s premier open science supercomputer according to the November 2012 TOP500 list of the world’s fastest computers.

Titan, located at the DOE’s Oak Ridge National Laboratory in Oak Ridge, Tenn., uses a combination of traditional central processing units (CPUs) and a family of processors called graphic processing units (GPUs) that were first created for computer gaming and have a unique capacity to perform the same operation simultaneously on multiple pieces of data. With a theoretical peak of 27 petaflops or 27,000 trillion calculations per second, Titan is 10 times more powerful than its predecessor, Jaguar, but uses only 19.4 percent more power.

Ames Laboratory’s scientists will use the enormous computational capability of Titan to identify promising compositions of new magnetic materials that do not contain rare earth elements, which are increasingly in short supply. Stronger non-rare earth permanent magnets are critical to replace the current rare earth magnets for energy efficient electric drive motors (used in hybrid and electric vehicles) and more powerful electrical generators (used in wind turbines).

“For thousands of years, humans have discovered useful alloys through hit-or-miss metallurgy,” said Harmon. “Now, we finally have the computing capability to explore greater complexities using quantum mechanics-- greater numbers of atoms, the possible crystal structures, and their properties. We can determine which will be optimal, hand it to experimentalists, and say ‘this alloy composition may have a ‘sweet spot’ with ideal properties.’ In turn, experimentalists can return to us and say, ‘this did not work, but maybe the addition of this other element can help.’”

In this way, Harmon said, theorists and experimentalists will be able to work closely together to speed the discovery process for alternatives to rare earth alloys.

Titan’s capabilities offer scientists the tools to complete computational research work in mere hours that previously would have taken months, said Wang.

“To get the new materials we are looking for with the right magnetic properties, we are most likely looking at ternary structures with a larger number of atoms. This is a much more complex problem, and very difficult to explore,” said Wang. “The increased computer capabilities paired with an efficient algorithm will open up new areas for us to search for new alloys.”

The computer time was granted through the DOE’s Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program, which promotes scientific discoveries and technological innovations by awarding time on supercomputers annually on a competitive basis. A total of 61 projects, including the Ames Laboratory’s, were granted computer time for 2013.

The computational search for the crystal structures and new materials for permanent magnet applications is supported by the Beyond Rare Earth Materials project, led by the Ames Laboratory and funded by the DOE’s Energy Efficiency and Renewable Energy (EERE) Office, Vehicle Technology Program. The basic science, algorithms, and computational code development for the structure prediction and phase diagram exploration is supported by the Exploratory Development of Theoretical Methods project funded by Materials Science and Engineering Division of Basic Energy Sciences, U.S. Department of Energy Office of Science through the Ames Laboratory.

Ames Laboratory senior chemist Pat Thiel has been named as an associate editor for the Journal of Chemical Physics beginning Jan. 1, 2013.

The Journal of Chemical Physics is published by the American Institute of Physics and includes concise and definitive reports of significant research in methods and applications of chemical physics. Innovative research in traditional areas of chemical physics such as spectroscopy, kinetics, statistical mechanics, and quantum mechanics continue to be areas of interest to readers of JCP. In addition, newer areas such as polymers, materials, surfaces/interfaces, information theory, and systems of biological relevance are of increasing importance. Content is published online daily and is also collected into four monthly online and printed issues (48 issues per year).

According to Thomson-Reuters, the Journal of Chemical Physics retained the top spot in 2012 as the most highly cited journal in atomic, molecular & chemical Physics.

The 11th Annual Ames Laboratory Employees Holiday Auction, held Dec. 12, raised a record $5,385, topping 2011 by $937. The money was divided between the Story County Raising Readers program and the Bethesda Food Pantry. The live auction generated $3,675 through the sale of 37 items. A Fiesta lunch offered by Diane Muncrief was the top selling item, going for $560 to the Directors' Office. She later offered a second lunch at the same price that was bought by a group from Metals Development. Other top items included a diamond necklace donated by Riddles Jewelry ($290) and an Adirondack chair built and donated by Kerry Gibson ($230) with both of those purchased by Duane Johnson. The silent auction had 56 items that sold for a total of $1,217.50 with the "tequila gun" the most sought after item with 15 bids. Terry Herrman was the eventual winner with a bid of $70. Miscellaneous cash donations totalled nearly $500. There were 10 bags of groceries that also went to the food pantry along with hats (53), mittens (79 pair) and scarves (26) for the Lutheran Social Services of Iowa (Beloit campus).

Steve Karsjen (far left), Ames Laboratory public affairs manager presents a donation for $2,798 from the Holiday Auction to members of Bethesda Community Food Pantry ministry team: (from left) Ken Kruse, Duane Lien, Laura Miller and Barb Koester.

Ames Laboratory employees' generosity makes a big difference for the community. For example, the Bethesda Community Food Pantry is able to buy food from the Food Bank of Iowa for 14 cents a pound. That translates into nearly 10 TONS of food that will be distributed to area families in need. In 2012, the Food Pantry served an average of 375 familes per week.

Since it's inception, the Ames Lab holiday auction has raised more than $35,000 for local social service organizations. Bethesda's Food Pantry has received donations annually since 2008, totaling nearly $12,300.

Below are some photos from the Auction.

Cheryl Carlile asks Kurt Hulsebus for size advice on on the belt set.	Carol Cowan makes a bid on a holiday wreath.	Molly Daub checks out the Starbucks Coffee for a Month.
Auction elf Steve Carter works to get Konnie Willie-Kennicker to up her bid.	Tom Lograsso ... or is it Deb Covey ... places a bid.	Auctioneer Dale Meyer calls for a bid on a bottle of Cedar Ridge Winery Port.
The auction crowd settles in while others go through the dessert line.		Ken Ewing examines the most popular silent auction item -- a pistol-shaped bottle of tequila.
Cathy Long, Mike Dotzler, Steve Gilliland and Ron Berrett sample the holiday fare.	Rhonda Jones, left, and Sheila Tellinghuisen check out items on the silent aution tables.
Iver Anderson flashes his Steve Karsjen bidder's paddle during the live auction.	Mark Murphy visits with former Ames Lab employee Sue Tortellott.	Nancy Moore just loves having her photo taken!
John Clough ups the bid on a one-hour massage from Ames Racquet and Fitness.	Cynthia Jenks celebrates winning the "Fiesta Lunch" on behalf of the Directors' Office.	Stan Bajic/Duane Johnson bids on an item to the delight of Drew Fullerton (left).
Steve Karsjen displays the popular tequila shooter set that was won by ...	... Terry Herrman, auction helper/reindeer.	Pat Jenkins, left, settles up with auction clerk and organizer Deb Samuelson.
The Story County Raising Readers program was the other beneficiary of this year's auction.		Story County Raising Readers coordinator Carol Elbert expresses her thanks for the auction's support.