BJ Lee, WS Ko, HK Kim, EH Kim - Calphad, 2010 - Elsevier
Atomistic simulations such as molecular dynamics and Monte Carlo are widely used for understanding the material's behavior at a more fundamental level, eg, at the atomic level …
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 …
WM Choi, YH Jo, SS Sohn, S Lee, BJ Lee - npj Computational Materials, 2018 - nature.com
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 …
Multi-elemental alloy nanoparticles (MEA-NPs) hold great promise for catalyst discovery in a virtually unlimited compositional space. However, rational and controllable synthesize of …
In atomistic simulations, pseudo-dynamical relaxation schemes often exhibit better performance and accuracy in finding local minima than line-search-based descent …
Bimetallics are emerging as important materials that often exhibit distinct chemical properties from monometallics. However, there is limited access to homogeneously alloyed …
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 …
Phase transitions in nickel-titanium shape-memory alloys are investigated by means of atomistic simulations. A second nearest-neighbor modified embedded-atom method …
We develop a fast and accurate machine-learned interatomic potential for the Mo-Nb-Ta-VW quinary system and use it to study segregation and defects in the body-centered-cubic …