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We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two…

Chemical Physics · Physics 2022-06-08 John A. Kattirtzi , David T. Limmer , Adam P. Willard

Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…

Materials Science · Physics 2017-10-16 Y. Ma , M. I. Eremets , A. R. Oganov , Y. Xie , I. Trojan , S. Medvedev , A. O. Lyakhov , M. Valle , V. Prakapenka

Using time-dependent density-functional theory, we investigate the electronic stopping power of self-irradiated silicon through non-adiabatic dynamics simulations. For specific velocities above 0.6 atom units, electronic stopping shows a…

Materials Science · Physics 2018-10-05 Chang-Kai Li , Qiang Cao , Feng Wang , Xiao-Ping OuYang , Sheng Liu , Feng-Shou Zhang

The effects of the oxidation atmosphere and crystal faces on the interface-trap density was examined by using constant-capacitance deep-level transient spectroscopy to clarify the origin of them. By comparing the DLTS spectra of the…

The application of hybrid composites in lightweight engineering enables the combination of material-specific advantages of fiber-reinforced polymers and classical metals. The interface between the connected materials is of particular…

Applied Physics · Physics 2021-08-19 Franz Hirsch , Erik Natkowski , Markus Kästner

Shining light on a mixed ionic-electronic conductor induces variations in both its electronic and ionic behaviors. While optoelectronic processes in semiconductors with negligible ionic conductivities are well understood, the role of mobile…

Chemical Physics · Physics 2025-04-09 Davide Moia , Joachim Maier

Oxygen vacancies are increasingly recognized to play a role in phenomena observed at transition-metal oxide interfaces. Here we report a study of SrRuO3/La0.7Sr0.3MnO3 (SRO/LSMO) interfaces using a combination of quantitative…

Thermal boundary conductance at a metal-dieletric interface is a quantity of prime importance for heat management at the nanoscale. While the boundary conductance is usually ascribed to the coupling between metal phonons and dielectric…

Mesoscale and Nanoscale Physics · Physics 2015-06-23 J. Lombard , F. Detcheverry , S. Merabia

Ultra-wide bandgap and the absence of shallow dopants are the major challenges in realizing diamond based electronics. However, the surface functionalization offers an excellent alternative to tune electronic structure of diamonds. Herein,…

Materials Science · Physics 2022-08-05 N. Mohasin Sulthana , K. Ganesan , P. K. Ajikumar , S. Dhara

Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and…

Chemical Physics · Physics 2022-12-14 Anastasia G. Ilgen , Kevin Leung , Louise J. Criscenti , Jeffery A. Greathouse

Epitaxial oxide interfaces with broken translational symmetry have emerged as a central paradigm behind the novel behaviors of oxide superlattices. Here, we use scanning transmission electron microscopy to demonstrate a direct, quantitative…

Interface undercooling is one of the most significant parameters in the solidification of colloidal suspensions. However, quantitative measurement of interface undercooling of colloidal suspensions is still a challenge. Here, a new…

Materials Science · Physics 2015-08-13 Jiaxue You , Lilin Wang , Zhijun Wang , Junjie Li , Jincheng Wang , Xin Lin , Weidong Huang

Hydrophobic hydration at metal/water interfaces actively contributes to the energetics of electrochemical reactions, e.g. CO$_2$ and N$_2$ reduction, where small hydrophobic molecules are involved. In this work, constant applied potential…

Chemical Physics · Physics 2021-09-03 Alessandra Serva , Mathieu Salanne , Martina Havenith , Simone Pezzotti

Water/solid interfaces are relevant to a broad range of physicochemical phenomena and technological processes such as corrosion, lubrication, heterogeneous catalysis and electrochemistry. Although many fields have contributed to rapid…

Materials Science · Physics 2013-01-31 Javier Carrasco , Andrew Hodgson , Angelos Michaelides

A hydrophobic constriction site can act as an efficient barrier to ion and water permeation if its diameter is less than the diameter of an ion's first hydration shell. This hydrophobic gating mechanism is thought to operate in a number of…

Subcellular Processes · Quantitative Biology 2007-05-23 Oliver Beckstein , Mark S. P. Sansom

We review the development of ultrafast electron nanocrystallography as a method for investigating structural dynamics for nanoscale materials and interfaces. Its sensitivity and resolution are demonstrated in the studies of surface melting…

Mesoscale and Nanoscale Physics · Physics 2015-05-14 Chong-Yu Ruan , Yoshie Murooka , Ramani K. Raman , Ryan A. Murdick , Richard J. Worhatch , Aric Pell

To expand on recent work, we introduce collisional terms in the analysis of the warm ion-electron, two-fluid equations for a homogeneous plasma at rest. Consequently, the plasma is now described by six variables: the magnetisation, the…

Plasma Physics · Physics 2024-05-21 Joeri De Vadder , Jordi De Jonghe , Rony Keppens

Time of Flight Secondary Ion Mass Spectroscopy, X-Ray Photoelectron Spectroscopy, in situ Photo-Current Spectroscopy and electrochemical analysis were combined to characterize the physicochemical alterations induced by electrochemical…

Low-temperature scanning tunneling microscopy is used here to study dynamic bonding of gold atoms on surfaces under low coordination conditions. In the experiments, using an atomically-sharp gold tip, a gold adatom is deposited onto a gold…

Materials Science · Physics 2022-10-05 W. Dednam , S. Tewari , E. B. Lombardi , J. J. Palacios , J. M. van Ruitenbeek , C. Sabater

A comparative study of the electrical and optical properties has been done on 3d-doped TiO$_2$. Ti$_{1-x}$M$_x$O$_2$ (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) powder and its corresponding pellets, with doping concentration $x= 0.05$. The…

Materials Science · Physics 2022-10-24 Shashi Pandey , Alok Shukla , Anurag Tripathi