Breakthrough in Quasicrystal Research: Quantum-Mechanical Stability Model

In a groundbreaking study published on June 16, 2025, researchers at the University of Michigan have unveiled the first quantum-mechanical simulation method that demonstrates the stability of certain quasicrystals. This innovative work, spearheaded by Wenhao Sun, the Dow Early Career Assistant Professor of Materials Science and Engineering, provides crucial insights into the atomic arrangements of quasicrystals, which have long puzzled scientists due to their unique properties that differ from conventional crystalline structures.

Quasicrystals, first discovered by Israeli scientist Daniel Shechtman in 1984, exhibit a non-repeating atomic pattern that challenges traditional understandings of crystallography. Initially met with skepticism, Shechtman's discovery of these materials, characterized by their five-fold symmetry, ultimately earned him the Nobel Prize in Chemistry in 2011. However, despite their recognition, the fundamental question of why quasicrystals exist remained largely unanswered until this recent study.

The research team utilized a novel GPU-accelerated algorithm to simulate quasicrystals made from scandium-zinc and ytterbium-cadmium alloys, revealing that these materials are enthalpy-stabilized. This means that their atomic configurations minimize energy in a way akin to traditional crystals, rather than relying on the high entropy that characterizes disordered solids like glass. According to Woohyeon Baek, a doctoral student involved in the study, "The first step to understanding a material is knowing what makes it stable, but it has been hard to tell how quasicrystals were stabilized."

The team’s method involved extracting smaller nanoparticles from a larger simulated block of quasicrystal, allowing them to calculate the energy of each particle without needing the infinite repetition that density-functional theory typically demands. This breakthrough enables researchers to extrapolate energy values for larger quasicrystal structures, a significant advancement in the study of materials science.

Vikram Gavini, a co-author of the study and a professor of mechanical engineering and materials science, emphasized the efficiency of their new algorithm: "Our algorithm is up to 100 times faster because only the neighboring processors communicate, allowing us to effectively utilize GPU acceleration in supercomputers."

This research has significant implications not only for quasicrystals but also for the broader fields of materials science and quantum computing. The ability to simulate glass and amorphous materials could lead to advancements in the development of new materials with specific properties tailored for various applications.

The study was funded by the U.S. Department of Energy, and the computational resources relied on facilities at the University of Texas, Lawrence Berkeley National Laboratory, and Oak Ridge National Laboratory. The findings were published in the journal Nature Physics, under the title "Quasicrystal stability and nucleation kinetics from density functional theory." The research is expected to pave the way for future explorations into the atomic structure of other complex materials, further bridging the gap between theoretical predictions and experimental realities in materials science.

As quasicrystals continue to challenge conventional understanding, this new quantum-mechanical model not only addresses longstanding questions but also opens avenues for the innovative design of materials with unprecedented characteristics.