b'New Method for PredictingHow Materials ChangeL i Zhu, Ronald Cohen, and Tim Strobel useinvolved as materials undergo transitions from experiments and modeling to reveal howone phase to another. They successfully tested materials behave under different pressure andthe method against known transitions in cadmium 26 temperature conditions. When atoms are squeezedselenide (CdSe), a semiconductor, and silicon (Si), together they behave very differently. Researchersthe cornerstone of technology and an element that need to understand how they change under pressureconstitutes almost 30% of Earths crust.into new phaseslike graphite into diamondboth are forms of carbon, but with different arrangementsThe spatial arrangement of atoms consists of many of atoms. Their objective is to fundamentallyvalleys and hills that represent energetically favorable understand these changes, which can lead to theand unfavorable states. Knowing these states and the discovery of novel materials for different applications.potential pathways between them provides valuable information regarding stability and synthesis through The team developed a new method called PALLAS,a principle known as transition state theory. For one named after Pallas Athena, the goddess of wisdom,configuration of atoms to transform to another, the to automatically predict the atomic rearrangementssystem must overcome an energetic barrier.Ronald Cohen (left), Li Zhu (middle), and Tim Strobel (right) use experiments and modeling to reveal how materials behave under different pressure and temperature conditions. Image courtesy Carnegie Institution for Science'