Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties

The role of chromium and nickel on the thermal and mechanical properties of FeNiCr austenitic stainless steels under high pressure and temperature: a molecular dynamics study

(2019) A. Hasanzadeh et al.   MOLECULAR SIMULATION

Development of the ReaxFF Methodology for Electrolyte–Water Systems

(2019) Mark V. Fedkin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method

(2018) S. Alireza Etesami et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Mechanical Properties and Microstructural Characterization of Aged Nickel-based Alloy 625 Weld Metal

(2018) Cleiton Carvalho Silva et al.   METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

The Molecular Dynamics Study of Vacancy Formation During Solidification of Pure Metals

(2017) H. Y. Zhang et al.   Scientific Reports

Precise calculation of melting curves by molecular dynamics

(2016) A.V. Karavaev et al.   COMPUTATIONAL MATERIALS SCIENCE

Development of a ReaxFF Reactive Force Field for the Pt–Ni Alloy Catalyst

(2016) Yun Kyung Shin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

A comparison of methods for melting point calculation using molecular dynamics simulations

(2012) Yong Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Variable charge many-body interatomic potentials

(2012) Yun Kyung Shin et al.   MRS BULLETIN

Computational aspects of many-body potentials

(2012) Steven J. Plimpton et al.   MRS BULLETIN

Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study

(2011) Erik C. Neyts et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High temperature oxidation of Fe–Al and Fe–Cr–Al alloys: The role of Cr as a chemically active element

(2010) E. Airiskallio et al.   CORROSION SCIENCE

Development of a Reactive Force Field for Iron−Oxyhydroxide Systems

(2010) Masoud Aryanpour et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Kinetic stages in the crystallization of deeply undercooled body-centered-cubic and face-centered-cubic metals

(2009) Y. Ashkenazy et al.   ACTA MATERIALIA

Progress in corrosion resistant materials for supercritical water reactors

(2009) Chunwen Sun et al.   CORROSION SCIENCE

Development of a ReaxFF description for gold

(2008) T. T. Järvi et al.   EUROPEAN PHYSICAL JOURNAL B

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

(2008) Kimberly Chenoweth et al.   Journal of Physical Chemistry C

Density functional theory study on stacking faults and twinning in Ni nanofilms

(2008) Aditi Datta et al.   SCRIPTA MATERIALIA