Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale
K Kanhaiya, M Nathanson, PJ in't Veld… - Journal of Chemical …, 2023 - ACS Publications
The simulation of metals, oxides, and hydroxides can accelerate the design of therapeutics,
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …
Understanding the surface reactivity of ligand-protected metal nanoparticles for biomass upgrading
Ligand-protected metal nanoparticles are widely used in heterogeneous catalysis and
biomass upgrading. Thiolate surfactants can greatly improve the overall yield; however, the …
biomass upgrading. Thiolate surfactants can greatly improve the overall yield; however, the …
[HTML][HTML] Delayed parabolic oxidation via transient thermal exposures on a polycrystalline nickel-based superalloy
Multiple oxides were observed during the transient oxidation stage of the polycrystalline Ni-
based superalloy, RR1000, before a protective Cr 2 O 3 scale formed. Thermogravimetric …
based superalloy, RR1000, before a protective Cr 2 O 3 scale formed. Thermogravimetric …
Understanding chemical bonding in alloys and the representation in atomistic simulations
Alloys are widely used in catalysts and structural materials. The nature of chemical bonding
and the origin of alloy formation energies, defect energies, and interfacial properties have …
and the origin of alloy formation energies, defect energies, and interfacial properties have …
Identifying heating rate dependent oxidation reactions on a nickel-based superalloy using synchrotron diffraction
TD Reynolds, DM Collins, NK Soor, SR Street… - Acta Materialia, 2019 - Elsevier
Synchrotron grazing incidence X-ray diffraction has been used to newly reveal the heating
rate dependent oxidation reactions that develop on a polycrystalline nickel-based …
rate dependent oxidation reactions that develop on a polycrystalline nickel-based …
From alloy to oxide: capturing the early stages of oxidation on Ni–Cr (100) alloys
The interaction of oxygen with Ni–Cr (100) alloy surfaces is studied using scanning
tunneling microscopy (STM) and spectroscopy (STS) to observe the initial steps of oxidation …
tunneling microscopy (STM) and spectroscopy (STS) to observe the initial steps of oxidation …
Mechanisms of exclusive scale formation in the high temperature oxidation of alloys
The high temperature oxidation of alloys is most often considered within the continuum
framework developed by C. Wagner. We argue that in order to make progress in …
framework developed by C. Wagner. We argue that in order to make progress in …
Early-stage evolution of nanoscale oxides on Ni (111) and Ni-Cr (111) surfaces
The early stages of oxidation on Ni (111) and Ni-18 wt% Cr (111) surfaces were studied with
scanning tunneling microscopy/spectroscopy. After exposure to oxygen at 500° C …
scanning tunneling microscopy/spectroscopy. After exposure to oxygen at 500° C …
Initial atomic-scale oxidation pathways on a Ni–15Cr (100) alloy surface
To understand the atomistic phenomenon behind initial oxidation processes, we have
studied the nanoscale evolution of oxide growth prior to the formation of a complete layer on …
studied the nanoscale evolution of oxide growth prior to the formation of a complete layer on …
Atomic Scale Mechanisms of Multimode Oxide Growth on Nickel–Chromium Alloy: Direct In Situ Observation of the Initial Oxide Nucleation and Growth
S Wang, Z Dong, L Zhang, P Tsiakaras… - … Applied Materials & …, 2020 - ACS Publications
The initial growth mode of oxide on alloy plays a decisive role in the development of
protective oxide scales on metals and alloys, which is critical for their functionality for high …
protective oxide scales on metals and alloys, which is critical for their functionality for high …