98%
921
2 minutes
20
We investigate the vibrational properties of topologically disordered materials by analytically studying particles that harmonically oscillate around random positions. Exploiting classical field theory in the thermodynamic limit at T=0, we build up a self-consistent model by analyzing the Hessian utilizing Euclidean random matrix theory. In accordance with earlier findings [T. S. Grigera et al.J. Stat. Mech. (2011) P02015.JSMTC61742-546810.1088/1742-5468/2011/02/P02015], we take nonplanar diagrams into account to correctly address multiple local scattering events. By doing so, we end up with a first principles theory that can predict the main anomalies of athermal disordered materials, including the boson peak, sound softening, and Rayleigh damping of sound. In the vibrational density of states, the sound modes lead to Debye's law for small frequencies. Additionally, an excess appears in the density of states starting as ω^{4} in the low frequency limit, which is attributed to (quasi-) localized modes.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1103/PhysRevLett.130.236101 | DOI Listing |
Nanoscale
September 2025
School of Materials Science and Engineering, Beihang University, Beijing 100191, China.
The challenge of photocatalytic hydrogen production has motivated a targeted search for MXenes as a promising class of materials for this transformation because of their high mobility and high light absorption. High-throughput screening has been widely used to discover new materials, but the relatively high cost limits the chemical space for searching MXenes. We developed a deep-learning-enabled high-throughput screening approach that identified 14 stable candidates with suitable band alignment for water splitting from 23 857 MXenes.
View Article and Find Full Text PDFRes Child Adolesc Psychopathol
September 2025
Center for Dissemination and Implementation Science, Northwestern University Feinberg School of Medicine, Chicago, IL, USA.
Cannabis use is common among US youth who become involved in the juvenile legal system (JLS), yet substance use treatment rates remain low, particularly among youth diverted away from formal JLS involvement. Diverted youth encounter multiple barriers to receiving services in the community that could be addressed via digital approaches offered by the JLS. This multiphase work details development of the TECH (Teen Empowerment through Computerized Health) app, a tailored digital adjunct to usual JLS services.
View Article and Find Full Text PDFNano Lett
September 2025
School of Chemistry, Chemical Engineering and Life Sciences, Wuhan University of Technology, Wuhan, Hubei 430070, China.
Aqueous zinc-ion batteries (AZIBs) represent an environmentally benign energy storage alternative. However, the VO cathode suffers from limited cycling stability and rate capability due to structural instability, vanadium dissolution, and high desolvation energy caused by the large size of [Zn(HO)] deintercalation. Address these issues, we introduce a VO/VOPO (VOP) heterostructure that that reinforces the crystal structure to suppress vanadium dissolution and establishes a hydrophilic interface reducing the desolvation energy of Zn.
View Article and Find Full Text PDFJ Chem Theory Comput
September 2025
Department of Chemistry, Aarhus University, DK-8000 Aarhus, Denmark.
The minimal basis iterative Stockholder (MBIS) decomposition of molecular electron densities into atomic contributions is extended from spherical to ellipsoidal atomic basins. Despite the more flexible parametrization, the derived atomic multipole moments do not systematically improve the reproduction of molecular multipole moments and electrostatic potentials relative to a decomposition into spherical atomic densities. The decomposition can be constrained to exactly reproduce molecular multipole moments, in the present work extended up to hexadecapole moments, and this slightly improves the ability to reproduce the electrostatic potential.
View Article and Find Full Text PDFAdv Sci (Weinh)
September 2025
Department Chemie- und Bioingenieurwesen, Lehrstuhl für Chemische Reaktionstechnik (CRT), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Egerlandstr. 3, 91058, Erlangen, Germany.
The supported catalytically active liquid metal solution (SCALMS) concept is based on catalytically active metals dissolved in a low-melting-point liquid metal matrix. These solid alloy particles, deposited over a high area support, transform into a liquid alloy under reaction conditions. In this work, GaPt SCALMS materials of varying composition are investigated and focus on the change in the alloy composition during preheating, the actual high temperature propane dehydrogenation at 823 K, and after cool-down.
View Article and Find Full Text PDF