Probing and manipulating the interfacial defects of InGaAs dual-layer metal oxides at the atomic scale

Author(s):  
Xing Wu ◽  
Chen Luo ◽  
Peng Hao ◽  
Tao Sun ◽  
Runsheng Wang ◽  
...  
2018 ◽  
Vol 30 (2) ◽  
pp. 1870013
Author(s):  
Xing Wu ◽  
Chen Luo ◽  
Peng Hao ◽  
Tao Sun ◽  
Runsheng Wang ◽  
...  

2017 ◽  
Vol 30 (2) ◽  
pp. 1703025 ◽  
Author(s):  
Xing Wu ◽  
Chen Luo ◽  
Peng Hao ◽  
Tao Sun ◽  
Runsheng Wang ◽  
...  

2018 ◽  
Vol 5 (6) ◽  
pp. 1800096 ◽  
Author(s):  
Xing Wu ◽  
Kaihao Yu ◽  
Dongkyu Cha ◽  
Michel Bosman ◽  
Nagarajan Raghavan ◽  
...  

2000 ◽  
Vol 653 ◽  
Author(s):  
Arun R. Pillai ◽  
Ronald E. Miller

AbstractInterfacial defects like grain boundaries and phase boundaries play an important role in the mechanical behaviour of engineering alloys. In this work the problem of a crack on a bi-crystal interface is studied at the atomic scale, with the goal of elucidating the effects of varrying interatomic interaction on crack behaviour and to assess the suitability of existing fracture criteria to the anisotropic bi-crystal case. Calculations are performed using the Quasicontinuum (QC) method [1]. Using suitable approximations, some of the existing fracture criteria were used to predict ductile or brittle fracture and compared to the QC results.


1999 ◽  
Vol 578 ◽  
Author(s):  
D.J. Bacon ◽  
R.C. Pond ◽  
A. Serra

AbstractAtomic-scale computer simulation has been used to investigate the interaction of crystal dislocations with two interfaces in hexagonal-close-packed (HCP) metals, namely the {1012} twin boundary and a <1210>/90° tilt boundary that is incommensurate in the direction perpendicular to the tilt axis. Crystal dislocations are absorbed in the tilt boundary with concomitant reconstruction of their cores. In the twin boundary, a broader range of interactions is observed, including defect transmission from matrix to twin and decomposition in the interface into discrete defects. The role of crystallographic features and interfacial structure is elucidated by comparing interaction processes in the two interfaces. The core structure of interfacial defects can be complex and contributes significantly to total defect energy.


1994 ◽  
Vol 357 ◽  
Author(s):  
F. H. Streitz ◽  
J. W. Mintmire

AbstractWe describe atomic-scale simulations of the failure under tensile load of an aluminum-alumina heterostructure, comparing the results with similar simulations of failure in metallic aluminum and the ceramic α-alumina. The simulations were performed using a novel computational method which explicitly includes variable charge transfer between cations and anions in an empirical potential. From our simulations we estimate the theoretical limit of yield stress for the interface to be approximately 2 GPa, at a strain of only a few percent. The theoretical limit for yield stress in α-alumina, for comparison, is about 45 GPa.


Proceedings ◽  
2020 ◽  
Vol 56 (1) ◽  
pp. 22
Author(s):  
Ulrike Diebold

The atomic-scale phenomena at surfaces and interfaces influence, and often even dominate, the properties of materials and their functioning in nanoscale devices. This contribution discusses recent results of applying the surface science method, where systems are investigated under idealized conditions. Such experiments directly relate to first-principles calculations and provide insights into mechanisms and processes at a level that cannot be achieved in any other way. The review discusses recent developments with a main emphasis on metal oxides, a versatile and extremely useful class of materials.


2015 ◽  
Vol 5 (1) ◽  
Author(s):  
F. G. Santomauro ◽  
A. Lübcke ◽  
J. Rittmann ◽  
E. Baldini ◽  
A. Ferrer ◽  
...  

Abstract Transition metal oxides are among the most promising solar materials, whose properties rely on the generation, transport and trapping of charge carriers (electrons and holes). Identifying the latter’s dynamics at room temperature requires tools that combine elemental and structural sensitivity, with the atomic scale resolution of time (femtoseconds, fs). Here, we use fs Ti K-edge X-ray absorption spectroscopy (XAS) upon 3.49 eV (355 nm) excitation of aqueous colloidal anatase titanium dioxide nanoparticles to probe the trapping dynamics of photogenerated electrons. We find that their localization at Titanium atoms occurs in <300 fs, forming Ti3+ centres, in or near the unit cell where the electron is created. We conclude that electron localization is due to its trapping at pentacoordinated sites, mostly present in the surface shell region. The present demonstration of fs hard X-ray absorption capabilities opens the way to a detailed description of the charge carrier dynamics in transition metal oxides.


Sign in / Sign up

Export Citation Format

Share Document