Showing 131 results for Author: Yongqiang Cheng
Aug, 2025
Journal
The vibrational dynamics of molecules and solids play a critical role in defining material properties, particularly their thermal behaviors. However, theoretical calculations of these dynamics are often computationally intensive, while experimental approaches can be technically complex and resource-demanding. Recent advancements in data-driven artificial intelligence (AI)…
Aug, 2025
Journal
The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while widely used, are computationally expensive and demand substantial expertise. Emerging universal machine learning interatomic potential…
Jul, 2025
Journal
Porosity in nuclear-grade graphite significantly influences its low-energy neutron scattering, yet its effect on underlying phonon properties remains debated. This work integrates inelastic and small-angle neutron scattering (INS/SANS) experiments, advanced atomistic simulations with a novel machine-learned potential (DeepMD), total cross-section measurements, and neutroni…
Jul, 2025
Journal
Optical phonon engineering through nonlinear effects has been utilized in ultrafast control of material properties. However, nonlinear optical phonons typically exhibit rapid decay due to strong mode-mode couplings, limiting their effectiveness in temperature or frequency sensitive applications. Here we report the observation of long-lived nonlinear optical phonons through…
Feb, 2025
Journal
A method for characterizing the topological fluctuations in liquids is proposed. This approach exploits the concept of the weighted gyration tensor of a collection of particles and permits the definition of a local configurational unit (LCU). The first principal axis of the gyration tensor serves as the director of the LCU, which can be tracked and analyzed by molecular dy…
Aug, 2024
Journal
The copper substituted lead oxyapatite, Pb10−𝑥Cu𝑥(PO3.92(4))6O0.96(3) [𝑥 = 0.94(6)] was studied using neutron and x-ray diffraction and neutron spectroscopy techniques. The crystal structure of the main phase of our sample, which has come to be colloquially known as LK-99, is verified to possess a hexagonal structure with space group 𝑃63/𝑚, alongside the presence of…
Jul, 2024
Journal
Polyvinyl chloride (PVC) is ubiquitous in everyday life; however, it is not recycled because it degrades uncontrollably into toxic products above 250°C. Therefore, it is of interest to controllably dechlorinate PVC at mild temperatures to generate narrowly distributed carbon materials. We present a catalytic route to dechlorinate PVC (~90% reduction of Cl content) at mild…
May, 2024
Journal
Vibrational spectroscopy allows us to understand complex physical and chemical interactions of molecular crystals and liquids such as ammonia, which has recently emerged as a strong hydrogen fuel candidate to support a sustainable society. We report inelastic neutron scattering measurement of vibrational properties of ammonia along the solid-to-liquid phase transition with…
Jan, 2024
Journal
Long-duration storage of hydrogen is necessary for coupling renewable H2 with stationary fuel cell power applications. In this work, aluminum formate (ALF), which adopts the ReO3-type structure, is shown to have remarkable H2 storage performance at non-cryogenic (>120 K) temperatures and low pressures. The most promising performance of ALF is found between 120 K and 160 K…