Ab initio determination of structure-property relationships in alloy nanoparticles

No abstract is available for this paper.

• Publication year

  2012

• Venue

  Physical Review B

• Publication date

  2012-10-11

• Fields of study

  Materials Science, Physics

• Identifiers
  DOI 10.1103/PHYSREVB.86.144201
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• No references are available for this paper.

• Construction and Sampling of Alloy Cluster Expansions—A Tutorial

  2024cites this paper
• Alloys innovation through machine learning: a statistical literature review

  2024cites this paper
• Oxidative breakup of cemented carbide scrap by CuO-flux roasting

  2024cites this paper
• Atomistic study of CoCrCuFeNi high entropy alloy nanoparticles: Role of chemical complexity.

  2024cites this paper
• Recent advances in the application of machine-learning algorithms to predict adsorption energies

  2022cites this paper
• Machine learning of lateral adsorbate interactions in surface reaction kinetics

  2022cites this paper
• Cluster Expansion of Alloy Theory: A Review of Historical Development and Modern Innovations

  2021cites this paper
• Machine learning for alloys

  2021cites this paper
• Predicting activation energies for vacancy-mediated diffusion in alloys using a transition-state cluster expansion

  2020cites this paper
• Prediction of formation energies of large-scale disordered systems via active-learning-based executions of ab initio local-energy calculations: A case study on a Fe random grain boundary model with millions of atoms

  2020cites this paper
• Machine learning for interatomic potential models.

  2020cites this paper
• ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions

  2019cites this paper
• Cluster Expansion Framework for the Sr(Ti1–xFex)O3–x/2 (0 < x < 1) Mixed Ionic Electronic Conductor: Properties Based on Realistic Configurations

  2019cites this paper
• Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams

  2019cites this paper
• Active-learning-based efficient prediction of ab-initio atomic energy: a case study on a Fe random grain boundary model with millions of atoms

  2019cites this paper
• Mechanisms for hydrogen evolution on transition metal phosphide catalysts and a comparison to Pt(111).

  2019cites this paper
• Recursive alloy Hamiltonian construction and its application to the Ni-Al-Cr system

  2018cites this paper
• Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations

  2018cites this paper
• Models of the Hydrogen Evolution Reaction on Transition Metal Phosphide Catalyst Surface

  2018cites this paper
• Structural Disorder and Electronic Structure in Alloyed SrTiO3/SrFeO2.5 Compounds: A Theoretical Study

  2018cites this paper
• Machine-learning the configurational energy of multicomponent crystalline solids

  2018cites this paper
• Comment on “Cluster expansion and the configurational theory of alloys”

  2017cites this paper
• Fe-Ni Nanoparticles: A Multiscale First-Principles Study to Predict Geometry, Structure, and Catalytic Activity

  2017cites this paper
• STRUCTURE-PROPERTY RELATIONSHIPS IN ALLOY CATALYSTS AS DETERMINED USING AB-INITIO METHODS

  2016cites this paper
• Theoretical Insights into the Effects of Oxidation and Mo-Doping on the Structure and Stability of Pt-Ni Nanoparticles.

  2016cites this paper
• Machine Learning in Materials Science

  2016cites this paper
• Nanoalloy electrocatalysis: simulating cyclic voltammetry from configurational thermodynamics with adsorbates.

  2015cites this paper
• Chemical Ordering and Surface Segregation in Cu–Pt Nanoalloys: The Synergetic Roles in the Formation of Multishell Structures

  2015cites this paper
• High-performance transition metal–doped Pt3Ni octahedra for oxygen reduction reaction

  2015cites this paper
• Rational Design of Pt3Ni Surface Structures for the Oxygen Reduction Reaction

  2015cites this paper
• Oxygen reduction reaction on Cu-doped Ag cluster for fuel-cell cathode

  2014cites this paper
• Configurational thermodynamics of alloyed nanoparticles with adsorbates.

  2014cites this paper
• First-principles-based optimization of electronic structures for bimetallic nanoparticles

  2014cites this paper
• Surface Segregation and Chemical Ordering Patterns of Ag-Pd Nanoalloys: Energetic Factors, Nanoscale Effects, and Catalytic Implication

  2014cites this paper
• Cluster Expansion by Transfer Learning from Empirical Potentials

  year unknowncites this paper