ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion

(2017) Weiwei Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100)

(2017) Jejoon Yeon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Strength of the repulsive part of the interatomic potential determines fragility in metallic liquids

(2017) Christopher E. Pueblo et al.   NATURE MATERIALS

Molecular dynamics prediction and experimental evidence for density of normal and metastable liquid zirconium

(2016) H.P. Wang et al.   CHEMICAL PHYSICS LETTERS

Structural evaluation and deformation features of interface of joint between nano-crystalline Fe–Ni–Cr alloy and nano-crystalline Ni during creep process

(2016) S. Pal et al.   MATERIALS & DESIGN

Mechanism of abnormally slow crystal growth of CuZr alloy

(2015) X. Q. Yan et al.   JOURNAL OF CHEMICAL PHYSICS

Interatomic repulsion softness directly controls the fragility of supercooled metallic melts

(2015) Johannes Krausser et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Crystallization pathways of liquid-bcc transition for a model iron by fast quenching

(2015) Shao-Peng Pan et al.   Scientific Reports

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

Thermophysical Properties of Undercooled Alloys: An Overview of the Molecular Simulation Approaches

(2011) Yong J. Lv et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Highly optimized embedded-atom-method potentials for fourteen fcc metals

(2011) H. W. Sheng et al.   PHYSICAL REVIEW B

Reactive forcefield for simulating gold surfaces and nanoparticles

(2010) John A. Keith et al.   PHYSICAL REVIEW B

Molecular dynamics study of stable and undercooled liquid zirconium based on MEAM interatomic potential

(2009) A.E. Gheribi   MATERIALS CHEMISTRY AND PHYSICS

Atomic Level Structure in Multicomponent Bulk Metallic Glass

(2009) Y. Q. Cheng et al.   PHYSICAL REVIEW LETTERS

ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia

(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