July/August_AMP_Digital

A D V A N C E D M A T E R I A L S & P R O C E S S E S | J U L Y / A U G U S T 2 0 1 8 1 1 loys are notoriously hard to make, requiring expensive materials and spe- cialized processing techniques. Even then, attempts in a laboratory do not guarantee that a theoretically possible compound is physically achievable, let alone useful. Taking a high-throughput com- putational approach, the team used a unique electronic-structure method to predict properties of any arbitrary high-entropy alloy composition, simul- taneously assessing their ability to form a solid solution in simple struc- tures, atomic ordering, chemical sta- bility, and mechanical properties at changing temperatures. “Our calcula- tions answer a number of questions, the most important being ‘is it even worth looking here?’” says scientist Duane Johnson. “We can narrow down the design space for multi-component systems, and circle the area(s) on which to focus for the most promising mate- rials for investigation or development.” ameslab.gov. charge distributions, he developed a general theoretical framework for finding chemical compounds. In the next three to five years, Rinderspacher said he hopes to incorporate machine learning with his algorithms to deliver a solution and narrow the search param- eters for new chemical compounds. arl.army.mil . USING MATH TO FIND NEW CHEMISTRY B. Christopher Rinderspacher, a theoretical chemist with the U.S. Army Research Laboratory, Aberdeen Proving Ground, Md., is using mathematics to design chemical compounds by reduc- ing complexity and taking advantage of machine learning. Advances in materi- als science will result in stronger, lighter armor and equipment for future soldiers in addition to a new generation of com- bat vehicles. Materials sci- ence will play a huge role in realizing the Army of the future, officials said. By introducing a new path to discovery, Rinderspacher hopes to point chemists in the right direction with a mathe- matical approach. Using what’s known as nuclear In the future, materials scientists could use advanced software to specify the properties they desire and a program would deliver a choice of optimized chemical compounds. Courtesy of U.S. Army.