From The DOE’s “ASCR Discovery” And From The University of Texas-Austin: “Light handling”
From The DOE’s “ASCR Discovery”
And
From The University of Texas-Austin
3.7.23
A University of Texas-Austin-led team links supercomputer simulations and material fabrication to advance light-related devices.
An artistic rendering of a novel nitride perovskite predicted by a team at Argonne National Laboratory that designs new materials to harvest solar energy. Image courtesy Viet-Anh Ha.
Scientists constantly identify and qualify new materials, seeking substances with improved properties for use in everything from cars to space capsules.
Getting those compounds out into the world, however, is arduous, says the University of Texas at Austin’s Feliciano Giustino. “People realized that from a new material being discovered in a lab to using it in devices – everyday consumer kinds of applications – takes several decades,” he says.
The decades-long lag in materials’ acceptance arises mostly because, Giustino explains, “once something has been made in the lab, there are many issues to sort out, and there are problems with scalability in the processes and integration.”
Even devising an idea for a new advanced material stalls the process. “Finding materials is very challenging because we have a periodic table with more than 100 elements that can be used, and combinations of those are on the order of hundreds of millions of materials,” says Giustino, who holds the W. A. “Tex” Moncrief Jr. Chair in Quantum Materials Engineering at UT Austin.
To accelerate the process, the Materials Genome Initiative (MGI) was launched in 2011. The MGI’s goal: to shorten advanced materials’ path to the market at a fraction of the cost by harnessing the power of data and computational tools in concert with experiment.
Giustino focuses on improving materials that can be used in energy-related applications. For example, he and his colleagues received an ASCR Leadership Computing Challenge allocation on the DOE Argonne Leadership Computing Facility’s petascale supercomputer, Theta, to design new semiconductors.
The work also is supported by the DOE’s Basic Energy Sciences program.
Giustino’s atom-scale simulations incorporate quantum mechanics, the strange physics that govern matter at the tiniest scales. That’s a change from decades ago, when that approach was merely an intellectual exercise in fundamental science. Now, Giustino says, “we have equations that can be solved to predict properties of real materials with an accuracy that can match experimental data, even before experiments are realized.”
The work starts with a hypothesis for a new material that could exist or might not exist. The researchers then calculate what the proposed material would do.
First: computing the material’s stability. “If somebody makes it, will it decompose into some byproducts?” Giustino asks. If computations suggest a material would be stable, the researchers move on to other properties. If it’s a solar cell material, for example, researchers would want to know whether it efficiently absorbs light and converts it into electricity.
More specifically, Giustino determines if the material absorbs light in the solar-emission spectrum, which is mostly visible and infrared light, and how efficiently it could convert those photons into electrical currents. “All of this can be translated into very clean mathematical requirements.”
With those equations in hand, calculations can begin. “To predict these properties at the atomic scale, you have to solve equations similar to the Schrödinger equation of quantum mechanics, and for real materials that becomes very challenging,” Giustino says. “So facilities like the DOE Argonne National Lab are essential to carry out the simulation because these calculations cannot be performed on a laptop or a desktop.”
Designing and calculating a potentially beneficial material’s properties is just the start. If Giustino’s team discovers something interesting, it connects with experimental groups that take the next step: attempting to create the material in the lab.
If absorbing light can make electricity, the reverse is also possible. A light-emitting diode (LED), for example, performs this trick. Giustino worked on an LED based on lead-iodide perovskites, which efficiently turn electricity into light. That material, though, suffered from a crucial problem: lead’s neurotoxicity.
Giustino’s team accepted the challenge of designing a similar lead-free material. “We basically tried to replace lead by checking every single element,” he says, “and that led to the discovery of three or four compounds that were good candidates.”
One of those, a perovskite composed of cesium, indium, silver and chlorine (Cs2InAgCl6), met the desired criteria, and Giustino and his colleagues synthesized it. As the team noted, adding sodium produced a material with “extraordinary photoluminescence in the visible range.” The new material makes stable, single-emitter-based LEDs that converted nearly all the energy into white light.
The gigantic collection of calculations required to simulate new-material properties will dig even deeper with new HPC systems. Giustino is preparing to improve his work with Aurora, an exascale system the Argonne Leadership Computing Facility is installing.
This computer, a thousand times faster than Theta, will combine standard processors with graphics processing units to accelerate calculations.
“We are making an effort to port our software to enable it for Aurora,” Giustino says. “For that, the experts at Argonne are extremely valuable because they will have deployed the machine, tested it and know the bottlenecks that we should look into to improve our codes.”
But a more advanced computer is not enough. “All these machines are awesome, but everybody needs to understand that it’s not just about buying a computer,” Giustino explains. “It’s about training the personnel and having enough funding to make it possible for software to evolve at the same pace.”
Not far ahead, Giustino envisions a more automated workflow. “I think we might be able to deliver integrated solutions that really don’t compromise on accuracy,” he says. “Then we can make a real impact on material science, and that’s the ultimate goal.”
See the full article here.
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University of Texas-Austin campus
The University of Texas-Austin is a public research university in Austin, Texas and the flagship institution of the University of Texas System. Founded in 1883, the University of Texas was inducted into the Association of American Universities in 1929, becoming only the third university in the American South to be elected. The institution has the nation’s seventh-largest single-campus enrollment, with over 50,000 undergraduate and graduate students and over 24,000 faculty and staff.
A Public Ivy, it is a major center for academic research. The university houses seven museums and seventeen libraries, including the LBJ Presidential Library and the Blanton Museum of Art, and operates various auxiliary research facilities, such as the J. J. Pickle Research Campus and the McDonald Observatory. As of November 2020, 13 Nobel Prize winners, four Pulitzer Prize winners, two Turing Award winners, two Fields medalists, two Wolf Prize winners, and two Abel prize winners have been affiliated with the school as alumni, faculty members or researchers. The university has also been affiliated with three Primetime Emmy Award winners, and has produced a total of 143 Olympic medalists.
Student-athletes compete as the Texas Longhorns and are members of the Big 12 Conference. Its Longhorn Network is the only sports network featuring the college sports of a single university. The Longhorns have won four NCAA Division I National Football Championships, six NCAA Division I National Baseball Championships, thirteen NCAA Division I National Men’s Swimming and Diving Championships, and has claimed more titles in men’s and women’s sports than any other school in the Big 12 since the league was founded in 1996.
Establishment
The first mention of a public university in Texas can be traced to the 1827 constitution for the Mexican state of Coahuila y Tejas. Although Title 6, Article 217 of the Constitution promised to establish public education in the arts and sciences, no action was taken by the Mexican government. After Texas obtained its independence from Mexico in 1836, the Texas Congress adopted the Constitution of the Republic, which, under Section 5 of its General Provisions, stated “It shall be the duty of Congress, as soon as circumstances will permit, to provide, by law, a general system of education.”
On April 18, 1838, “An Act to Establish the University of Texas” was referred to a special committee of the Texas Congress, but was not reported back for further action. On January 26, 1839, the Texas Congress agreed to set aside fifty leagues of land—approximately 288,000 acres (117,000 ha)—towards the establishment of a publicly funded university. In addition, 40 acres (16 ha) in the new capital of Austin were reserved and designated “College Hill”. (The term “Forty Acres” is colloquially used to refer to the University as a whole. The original 40 acres is the area from Guadalupe to Speedway and 21st Street to 24th Street.)
In 1845, Texas was annexed into the United States. The state’s Constitution of 1845 failed to mention higher education. On February 11, 1858, the Seventh Texas Legislature approved O.B. 102, an act to establish the University of Texas, which set aside $100,000 in United States bonds toward construction of the state’s first publicly funded university (the $100,000 was an allocation from the $10 million the state received pursuant to the Compromise of 1850 and Texas’s relinquishing claims to lands outside its present boundaries). The legislature also designated land reserved for the encouragement of railroad construction toward the university’s endowment. On January 31, 1860, the state legislature, wanting to avoid raising taxes, passed an act authorizing the money set aside for the University of Texas to be used for frontier defense in west Texas to protect settlers from Indian attacks.
Texas’s secession from the Union and the American Civil War delayed repayment of the borrowed monies. At the end of the Civil War in 1865, The University of Texas’s endowment was just over $16,000 in warrants and nothing substantive had been done to organize the university’s operations. This effort to establish a University was again mandated by Article 7, Section 10 of the Texas Constitution of 1876 which directed the legislature to “establish, organize and provide for the maintenance, support and direction of a university of the first class, to be located by a vote of the people of this State, and styled “The University of Texas”.
Additionally, Article 7, Section 11 of the 1876 Constitution established the Permanent University Fund, a sovereign wealth fund managed by the Board of Regents of the University of Texas and dedicated to the maintenance of the university. Because some state legislators perceived an extravagance in the construction of academic buildings of other universities, Article 7, Section 14 of the Constitution expressly prohibited the legislature from using the state’s general revenue to fund construction of university buildings. Funds for constructing university buildings had to come from the university’s endowment or from private gifts to the university, but the university’s operating expenses could come from the state’s general revenues.
The 1876 Constitution also revoked the endowment of the railroad lands of the Act of 1858, but dedicated 1,000,000 acres (400,000 ha) of land, along with other property appropriated for the university, to the Permanent University Fund. This was greatly to the detriment of the university as the lands the Constitution of 1876 granted the university represented less than 5% of the value of the lands granted to the university under the Act of 1858 (the lands close to the railroads were quite valuable, while the lands granted the university were in far west Texas, distant from sources of transportation and water). The more valuable lands reverted to the fund to support general education in the state (the Special School Fund).
On April 10, 1883, the legislature supplemented the Permanent University Fund with another 1,000,000 acres (400,000 ha) of land in west Texas granted to the Texas and Pacific Railroad but returned to the state as seemingly too worthless to even survey. The legislature additionally appropriated $256,272.57 to repay the funds taken from the university in 1860 to pay for frontier defense and for transfers to the state’s General Fund in 1861 and 1862. The 1883 grant of land increased the land in the Permanent University Fund to almost 2.2 million acres. Under the Act of 1858, the university was entitled to just over 1,000 acres (400 ha) of land for every mile of railroad built in the state. Had the 1876 Constitution not revoked the original 1858 grant of land, by 1883, the university lands would have totaled 3.2 million acres, so the 1883 grant was to restore lands taken from the university by the 1876 Constitution, not an act of munificence.
On March 30, 1881, the legislature set forth the university’s structure and organization and called for an election to establish its location. By popular election on September 6, 1881, Austin (with 30,913 votes) was chosen as the site. Galveston, having come in second in the election (with 20,741 votes), was designated the location of the medical department (Houston was third with 12,586 votes). On November 17, 1882, on the original “College Hill,” an official ceremony commemorated the laying of the cornerstone of the Old Main building. University President Ashbel Smith, presiding over the ceremony, prophetically proclaimed “Texas holds embedded in its earth rocks and minerals which now lie idle because unknown, resources of incalculable industrial utility, of wealth and power. Smite the earth, smite the rocks with the rod of knowledge and fountains of unstinted wealth will gush forth.” The University of Texas officially opened its doors on September 15, 1883.
Expansion and growth
In 1890, George Washington Brackenridge donated $18,000 for the construction of a three-story brick mess hall known as Brackenridge Hall (affectionately known as “B.Hall”), one of the university’s most storied buildings and one that played an important place in university life until its demolition in 1952.
The old Victorian-Gothic Main Building served as the central point of the campus’s 40-acre (16 ha) site, and was used for nearly all purposes. But by the 1930s, discussions arose about the need for new library space, and the Main Building was razed in 1934 over the objections of many students and faculty. The modern-day tower and Main Building were constructed in its place.
In 1910, George Washington Brackenridge again displayed his philanthropy, this time donating 500 acres (200 ha) on the Colorado River to the university. A vote by the regents to move the campus to the donated land was met with outrage, and the land has only been used for auxiliary purposes such as graduate student housing. Part of the tract was sold in the late-1990s for luxury housing, and there are controversial proposals to sell the remainder of the tract. The Brackenridge Field Laboratory was established on 82 acres (33 ha) of the land in 1967.
In 1916, Gov. James E. Ferguson became involved in a serious quarrel with the University of Texas. The controversy grew out of the board of regents’ refusal to remove certain faculty members whom the governor found objectionable. When Ferguson found he could not have his way, he vetoed practically the entire appropriation for the university. Without sufficient funding, the university would have been forced to close its doors. In the middle of the controversy, Ferguson’s critics brought to light a number of irregularities on the part of the governor. Eventually, the Texas House of Representatives prepared 21 charges against Ferguson, and the Senate convicted him on 10 of them, including misapplication of public funds and receiving $156,000 from an unnamed source. The Texas Senate removed Ferguson as governor and declared him ineligible to hold office.
In 1921, the legislature appropriated $1.35 million for the purchase of land next to the main campus. However, expansion was hampered by the restriction against using state revenues to fund construction of university buildings as set forth in Article 7, Section 14 of the Constitution. With the completion of Santa Rita No. 1 well and the discovery of oil on university-owned lands in 1923, the university added significantly to its Permanent University Fund. The additional income from Permanent University Fund investments allowed for bond issues in 1931 and 1947, which allowed the legislature to address funding for the university along with the Agricultural and Mechanical College (now known as Texas A&M University). With sufficient funds to finance construction on both campuses, on April 8, 1931, the Forty Second Legislature passed H.B. 368. which dedicated the Agricultural and Mechanical College a 1/3 interest in the Available University Fund, the annual income from Permanent University Fund investments.
The University of Texas was inducted into The Association of American Universities in 1929. During World War II, the University of Texas was one of 131 colleges and universities nationally that took part in the V-12 Navy College Training Program which offered students a path to a Navy commission.
In 1950, following Sweatt v. Painter, the University of Texas was the first major university in the South to accept an African-American student. John S. Chase went on to become the first licensed African-American architect in Texas.
In the fall of 1956, the first black students entered the university’s undergraduate class. Black students were permitted to live in campus dorms, but were barred from campus cafeterias. The University of Texas integrated its facilities and desegregated its dorms in 1965. UT, which had had an open admissions policy, adopted standardized testing for admissions in the mid-1950s at least in part as a conscious strategy to minimize the number of Black undergraduates, given that they were no longer able to simply bar their entry after the Brown decision.
Following growth in enrollment after World War II, the university unveiled an ambitious master plan in 1960 designed for “10 years of growth” that was intended to “boost the University of Texas into the ranks of the top state universities in the nation.” In 1965, the Texas Legislature granted the university Board of Regents to use eminent domain to purchase additional properties surrounding the original 40 acres (160,000 m^2). The university began buying parcels of land to the north, south, and east of the existing campus, particularly in the Blackland neighborhood to the east and the Brackenridge tract to the southeast, in hopes of using the land to relocate the university’s intramural fields, baseball field, tennis courts, and parking lots.
On March 6, 1967, the Sixtieth Texas Legislature changed the university’s official name from “The University of Texas” to “The University of Texas at Austin” to reflect the growth of the University of Texas System.
Recent history
The first presidential library on a university campus was dedicated on May 22, 1971, with former President Johnson, Lady Bird Johnson and then-President Richard Nixon in attendance. Constructed on the eastern side of the main campus, the Lyndon Baines Johnson Library and Museum is one of 13 presidential libraries administered by the National Archives and Records Administration.
A statue of Martin Luther King Jr. was unveiled on campus in 1999 and subsequently vandalized. By 2004, John Butler, a professor at the McCombs School of Business suggested moving it to Morehouse College, a historically black college, “a place where he is loved”.
The University of Texas-Austin has experienced a wave of new construction recently with several significant buildings. On April 30, 2006, the school opened the Blanton Museum of Art. In August 2008, the AT&T Executive Education and Conference Center opened, with the hotel and conference center forming part of a new gateway to the university. Also in 2008, Darrell K Royal-Texas Memorial Stadium was expanded to a seating capacity of 100,119, making it the largest stadium (by capacity) in the state of Texas at the time.
The University of Texas-Austin is the home of
The Texas Advanced Computing Center
On January 19, 2011, the university announced the creation of a 24-hour television network in partnership with ESPN, dubbed the Longhorn Network. ESPN agreed to pay a $300 million guaranteed rights fee over 20 years to the university and to IMG College, the school’s multimedia rights partner. The network covers the university’s intercollegiate athletics, music, cultural arts, and academics programs. The channel first aired in September 2011.
ASCR Discovery is a publication of The U.S. Department of Energy
The United States Department of Energy (DOE) is a cabinet-level department of the United States Government concerned with the United States’ policies regarding energy and safety in handling nuclear material. Its responsibilities include the nation’s nuclear weapons program; nuclear reactor production for the United States Navy; energy conservation; energy-related research; radioactive waste disposal; and domestic energy production. It also directs research in genomics. the Human Genome Project originated in a DOE initiative. DOE sponsors more research in the physical sciences than any other U.S. federal agency, the majority of which is conducted through its system of National Laboratories. The agency is led by the United States Secretary of Energy, and its headquarters are located in Southwest Washington, D.C., on Independence Avenue in the James V. Forrestal Building, named for James Forrestal, as well as in Germantown, Maryland.
Formation and consolidation
In 1942, during World War II, the United States started the Manhattan Project, a project to develop the atomic bomb, under the eye of the U.S. Army Corps of Engineers. After the war in 1946, the Atomic Energy Commission (AEC) was created to control the future of the project. The Atomic Energy Act of 1946 also created the framework for the first National Laboratories. Among other nuclear projects, the AEC produced fabricated uranium fuel cores at locations such as Fernald Feed Materials Production Center in Cincinnati, Ohio. In 1974, the AEC gave way to the Nuclear Regulatory Commission, which was tasked with regulating the nuclear power industry and the Energy Research and Development Administration, which was tasked to manage the nuclear weapon; naval reactor; and energy development programs.
The 1973 oil crisis called attention to the need to consolidate energy policy. On August 4, 1977, President Jimmy Carter signed into law The Department of Energy Organization Act of 1977 (Pub.L. 95–91, 91 Stat. 565, enacted August 4, 1977), which created the Department of Energy. The new agency, which began operations on October 1, 1977, consolidated the Federal Energy Administration; the Energy Research and Development Administration; the Federal Power Commission; and programs of various other agencies. Former Secretary of Defense James Schlesinger, who served under Presidents Nixon and Ford during the Vietnam War, was appointed as the first secretary.
President Carter created the Department of Energy with the goal of promoting energy conservation and developing alternative sources of energy. He wanted to not be dependent on foreign oil and reduce the use of fossil fuels. With international energy’s future uncertain for America, Carter acted quickly to have the department come into action the first year of his presidency. This was an extremely important issue of the time as the oil crisis was causing shortages and inflation. With the Three-Mile Island disaster, Carter was able to intervene with the help of the department. Carter made switches within the Nuclear Regulatory Commission in this case to fix the management and procedures. This was possible as nuclear energy and weapons are responsibility of the Department of Energy.
Recent
On March 28, 2017, a supervisor in the Office of International Climate and Clean Energy asked staff to avoid the phrases “climate change,” “emissions reduction,” or “Paris Agreement” in written memos, briefings or other written communication. A DOE spokesperson denied that phrases had been banned.
In a May 2019 press release concerning natural gas exports from a Texas facility, the DOE used the term ‘freedom gas’ to refer to natural gas. The phrase originated from a speech made by Secretary Rick Perry in Brussels earlier that month. Washington Governor Jay Inslee decried the term “a joke”.
Facilities
Supercomputing
The Department of Energy operates a system of national laboratories and technical facilities for research and development, as follows:
Ames Laboratory
Argonne National Laboratory
Brookhaven National Laboratory
Fermi National Accelerator Laboratory
Idaho National Laboratory
Lawrence Berkeley National Laboratory
Lawrence Livermore National Laboratory
Los Alamos National Laboratory
National Renewable Energy Laboratory
Oak Ridge National Laboratory
Pacific Northwest National Laboratory
Princeton Plasma Physics Laboratory
Sandia National Laboratories
Savannah River National Laboratory
SLAC National Accelerator Laboratory
Thomas Jefferson National Accelerator Facility
Other major DOE facilities include:
Albany Research Center
Bannister Federal Complex
Bettis Atomic Power Laboratory – focuses on the design and development of nuclear power for the U.S. Navy
Kansas City Plant
Knolls Atomic Power Laboratory – operates for Naval Reactors Program Research under the DOE (not a National Laboratory)
National Petroleum Technology Office
Nevada Test Site
New Brunswick Laboratory
Office of Fossil Energy
Office of River Protection
Pantex
Radiological and Environmental Sciences Laboratory
Y-12 National Security Complex
Yucca Mountain nuclear waste repository
Other:
Pahute Mesa Airstrip – Nye County, Nevada, in supporting Nevada National Security Site
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