Oxide growth characteristics on Al (100), (110), and (111) surfaces: A chemo-mechanical evaluation

Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method

(2020) Liang Song et al.   Materials Today Communications

Effect of oxidation on crack propagation of Si nanofilm: A ReaxFF molecular dynamics simulation study

(2019) Yu Sun et al.   APPLIED SURFACE SCIENCE

Structure dependent effect of silicon on the oxidation of Al(111) and Al(100)

(2019) Milad G. Yazdi et al.   SURFACE SCIENCE

Enhancing the insulating and dielectric properties of barrier anodic Al2O3 on high purity aluminum

(2019) M. González-Castaño et al.   APPLIED SURFACE SCIENCE

Atomic-Scale Insights into the Oxidation of Aluminum

(2018) Lan Nguyen et al.   ACS Applied Materials & Interfaces

First stages of oxide growth on Al(1 1 0) and core-level shifts from density functional theory calculations

(2018) Cláudio M. Lousada et al.   APPLIED SURFACE SCIENCE

Effect of carbon nanotubes and aluminum oxide on the properties of a plasma sprayed thermal barrier coating

(2018) J.G. Thakare et al.   CERAMICS INTERNATIONAL

Investigation of ethanol oxidation over aluminum nanoparticle using ReaxFF molecular dynamics simulation

(2018) Yi Ran Zhang et al.   FUEL

Liquid-Like, Self-Healing Aluminum Oxide during Deformation at Room Temperature

(2018) Yang Yang et al.   NANO LETTERS

Adsorption and diffusion of sulfur on the (111), (100), (110), and (211) surfaces of FCC metals: Density functional theory calculations

(2018) Christopher R. Bernard Rodríguez et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic Simulations of Al(100) and Al(111) Surface Oxidation: Chemical and Topological Aspects of the Oxide Structure

(2018) Marcela E. Trybula et al.   Journal of Physical Chemistry C

Molecular dynamics simulation of hydrogen atom diffusion in crystal lattice of fcc metals

(2017) Gennady M. Poletaev et al.   International Journal of Materials Research

Adsorption and diffusion of hydrogen and oxygen in FCC-Co: a first-principles study

(2017) Wusong Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective aluminum(111) surface using first principles calculations

(2017) Mathilde Guiltat et al.   SURFACE SCIENCE

Tensile stress and plastic deformation in aluminum induced by aqueous corrosion

(2016) Ömer Özgür Çapraz et al.   ACTA MATERIALIA

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

Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field

(2015) Sungwook Hong et al.   Journal of Physical Chemistry C

Intrinsic stress evolution during amorphous oxide film growth on Al surfaces

(2014) D. Flötotto et al.   APPLIED PHYSICS LETTERS

Reaction Delay of Aluminum in Condensed Explosives

(2014) Sek K. Chan   PROPELLANTS EXPLOSIVES PYROTECHNICS

Atomistic Insights into Early Stage Oxidation and Nanoscale Oxide Growth on Fe(100), Fe(111) and Fe(110) Surfaces

(2013) Ram Subbaraman et al.   Journal of Physical Chemistry C

On the early stage of aluminum oxidation: An extraction mechanism via oxygen cooperation

(2012) C. Lanthony et al.   JOURNAL OF CHEMICAL PHYSICS

Origin of the Energy Barrier to Chemical Reactions ofO2on Al(111): Evidence for Charge Transfer, Not Spin Selection

(2012) Florian Libisch et al.   PHYSICAL REVIEW LETTERS

Formation of Al2O3–TiO2 composite oxide films on aluminum foil by cathodic electrodeposition and anodizing

(2011) Zhe-Sheng Feng et al.   CERAMICS INTERNATIONAL

First principles study of adsorption of O2 on Al surface with hybrid functionals

(2011) Heng-Rui Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Oxide Surface Science

(2010) Ulrike Diebold et al.   Annual Review of Physical Chemistry

First-principles study of H on the reconstructed W(100) surface

(2010) K. Heinola et al.   PHYSICAL REVIEW B

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

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

Anatase TiO2 single crystals with a large percentage of reactive facets

(2008) Hua Gui Yang et al.   NATURE