Large-scale computations in chemistry: a bird's eye view of a vibrant field
AV Akimov, OV Prezhdo - Chemical reviews, 2015 - ACS Publications
1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …
following five meanings in computational chemistry:(1) large size: power-law and …
A review of modelling and simulation of hydrogen behaviour in tungsten at different scales
GH Lu, HB Zhou, CS Becquart - Nuclear Fusion, 2014 - iopscience.iop.org
Tungsten (W) is considered to be one of the most promising plasma-facing materials (PFMs)
for next-step fusion energy systems. However, as a PFM, W will be subjected to extremely …
for next-step fusion energy systems. However, as a PFM, W will be subjected to extremely …
[HTML][HTML] Highly efficient decomposition of ammonia using high-entropy alloy catalysts
Ammonia represents a promising liquid fuel for hydrogen storage, but its large-scale
application is limited by the need for precious metal ruthenium (Ru) as catalyst. Here we …
application is limited by the need for precious metal ruthenium (Ru) as catalyst. Here we …
[HTML][HTML] Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study
Although high-entropy alloys (HEAs) are attracting interest, the physical metallurgical
mechanisms related to their properties have mostly not been clarified, and this limits wider …
mechanisms related to their properties have mostly not been clarified, and this limits wider …
Development of new interatomic potentials appropriate for crystalline and liquid iron
Two procedures were developed to fit interatomic potentials of the embedded-atom method
(EAM) form and applied to determine a potential which describes crystalline and liquid iron …
(EAM) form and applied to determine a potential which describes crystalline and liquid iron …
Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition
Phase transitions in nickel-titanium shape-memory alloys are investigated by means of
atomistic simulations. A second nearest-neighbor modified embedded-atom method …
atomistic simulations. A second nearest-neighbor modified embedded-atom method …
[HTML][HTML] Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys
Molecular dynamics simulations are performed to investigate temperature-and stress-
induced phase transformations in nanocrystalline nickel-titanium shape-memory alloys. Our …
induced phase transformations in nanocrystalline nickel-titanium shape-memory alloys. Our …
[HTML][HTML] Atomistic simulation of chemical short-range order in HfNbTaZr high entropy alloy based on a newly-developed interatomic potential
Chemical short-range order (CSRO) in high entropy alloys (HEAs) has attracted interests
recently and is believed to be capable for tuning their mechanical properties. However, the …
recently and is believed to be capable for tuning their mechanical properties. However, the …
Accuracy and transferability of Gaussian approximation potential models for tungsten
We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects
within the Gaussian approximation potential framework, fitted to a database of first-principles …
within the Gaussian approximation potential framework, fitted to a database of first-principles …
Atomistic modeling of interfaces and their impact on microstructure and properties
Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …
structure and properties of crystalline defects, and to physical mechanisms of many …