Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study

Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field

(2015) Chenyu Zou et al.   ACTA MATERIALIA

Capacity of pitting corroded pipes under hydrogen assisted cracking

(2015) Ali Rajabipour et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

(2015) Sriram Goverapet Srinivasan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Tribochemical Mechanism of Amorphous Silica Asperities in Aqueous Environment: A Reactive Molecular Dynamics Study

(2015) Da-Chuan Yue et al.   LANGMUIR

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

(2015) Md Mahbubul Islam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF

(2015) Alireza Ostadhossein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water

(2015) Osvalds Verners et al.   SURFACE SCIENCE

First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques

(2014) H. Z. Fang et al.   JOURNAL OF APPLIED PHYSICS

A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations

(2014) Thomas P. Senftle et al.   Journal of Physical Chemistry C

ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell

(2014) Boris V. Merinov et al.   Journal of Physical Chemistry Letters

ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries

(2014) Md Mahbubul Islam et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Ab initiostudy of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacancies

(2014) R. Nazarov et al.   PHYSICAL REVIEW B

Structural, elastic, and thermal properties of cementite (Fe3C) calculated using a modified embedded atom method

(2014) Laalitha S. I. Liyanage et al.   PHYSICAL REVIEW B

Reactive Potentials for Advanced Atomistic Simulations

(2013) Tao Liang et al.   Annual Review of Materials Research

Hydrogen-enhanced vacancy embrittlement of grain boundaries in iron

(2013) Hiroyoshi Momida et al.   PHYSICAL REVIEW B

Interplay between hydrogen and vacancies inα-Fe

(2013) Erin Hayward et al.   PHYSICAL REVIEW B

Enhanced Lattice Defect Formation Associated with Hydrogen and Hydrogen Embrittlement under Elastic Stress of a Tempered Martensitic Steel

(2012) Tomoki Doshida et al.   ISIJ INTERNATIONAL

Investigation of Complex Iron Surface Catalytic Chemistry Using the ReaxFF Reactive Force Field Method

(2012) Chenyu Zou et al.   JOM

Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation

(2012) Yun Kyung Shin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the c-Si|a-SiO2 Interface in Hyperthermal Si Oxidation at Room Temperature

(2012) U. Khalilov et al.   Journal of Physical Chemistry C

A New Nonmetallic Inclusion Rating Method by Positive Use of Hydrogen Embrittlement Phenomenon

(2012) Shinji Fujita et al.   METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE

Atomic mechanism and prediction of hydrogen embrittlement in iron

(2012) Jun Song et al.   NATURE MATERIALS

Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study

(2012) Yaojun A. Du et al.   PHYSICAL REVIEW B

Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method

(2012) Chenyu Zou et al.   TOPICS IN CATALYSIS

Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering

(2011) Michael F. Russo et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations at Experimental Time Scales

(2011) Yue Fan et al.   PHYSICAL REVIEW LETTERS

A nanoscale mechanism of hydrogen embrittlement in metals

(2010) Jun Song et al.   ACTA MATERIALIA

Development of a Transferable Reactive Force Field for Cobalt

(2010) Matthew R. LaBrosse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initiostudy of the solubility and kinetics of hydrogen in austenitic high Mn steels

(2010) L. Ismer et al.   PHYSICAL REVIEW B

Recent developments in stainless steels

(2009) K.H. Lo et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

Recent Developments in Irradiation-Resistant Steels

(2008) G.R. Odette et al.   Annual Review of Materials Research

Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations

(2008) A. Ramasubramaniam et al.   JOURNAL OF MATERIALS RESEARCH

ReaxFF Reactive Force Field for the Y-Doped BaZrO3Proton Conductor with Applications to Diffusion Rates for Multigranular Systems

(2008) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A