Well-defined nanoparticle electrocatalysts for the refinement of theory
The relationship between experiment and theory in electrocatalysis is one of profound
importance. Until fairly recently, the principal role of theory in this field was interpreting …
importance. Until fairly recently, the principal role of theory in this field was interpreting …
Molecular dynamics for low temperature plasma–surface interaction studies
The mechanisms of physical and chemical interactions of low temperature plasmas with
surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD …
surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD …
Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods
Calculations of dislocation-defect interactions are essential to model metallic strength, but
the required system sizes are at or beyond ab initio limits. Current estimates thus have …
the required system sizes are at or beyond ab initio limits. Current estimates thus have …
[图书][B] Structure and properties of nanoalloys
R Ferrando - 2016 - books.google.com
Structure and Properties of Nanoalloys is devoted to the topic of alloy nanoparticles, the bi-
or multicomponent metallic nanoparticles that are often called nanoalloys. The interest in …
or multicomponent metallic nanoparticles that are often called nanoalloys. The interest in …
Evolution of metastable structures at bimetallic surfaces from microscopy and machine-learning molecular dynamics
JS Lim, J Vandermause… - Journal of the …, 2020 - ACS Publications
The restructuring of interfaces plays a crucial role in materials science and heterogeneous
catalysis. Bimetallic systems, in particular, often adopt very different compositions and …
catalysis. Bimetallic systems, in particular, often adopt very different compositions and …
Dislocation core reconstruction induced by carbon segregation in bcc iron
The relative stability of dislocation core configurations in body-centered-cubic metals is
profoundly modified by the presence of solutes. Considering the Fe (C) system, we …
profoundly modified by the presence of solutes. Considering the Fe (C) system, we …
Bulk and surface ordering phenomena in binary metal alloys
S Müller - Journal of physics: condensed matter, 2003 - iopscience.iop.org
In the 1988 edition of Nature's' News and Views', J Maddox wrote that'one of the continuing
scandals in physical sciences is that it remains in general impossible to predict the structure …
scandals in physical sciences is that it remains in general impossible to predict the structure …
Bimetallic-derived catalysts and their application in simultaneous upgrading of CO2 and ethane
Bimetallic-derived catalysts have played a pivotal role in many industrially important catalytic
processes. In recent years, simultaneously upgrading the greenhouse gas CO 2 and …
processes. In recent years, simultaneously upgrading the greenhouse gas CO 2 and …
Structure and chemical ordering in CoPt nanoalloys
The structure and chemical ordering of CoPt nanoclusters in the size range of 1 to 3 nm are
investigated by global optimization methods and Monte Carlo simulations using a many …
investigated by global optimization methods and Monte Carlo simulations using a many …
Ab initio framework for deciphering trade-off relationships in multi-component alloys
While first-principles methods have been successfully applied to characterize individual
properties of multi-principal element alloys (MPEA), their use in searching for optimal trade …
properties of multi-principal element alloys (MPEA), their use in searching for optimal trade …