Related papers: Twin nucleation in Ti: A study using nudged elasti…
Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a…
Deformation twinning is an important deformation mechanism in a variety of materials, including metals and ceramics. This deformation mechanism is particularly important in low-symmetry hexagonal close-packed (hcp) metals such as Magnesium…
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serpentine minimal energy path (MEP). If a single climbing image…
Twinning is an important deformation mode in plastically deformed hexagonal close-packed materials. The extremely high twin growth rates at the nanoscale make atomistic simulations an attractive method for investigating the role of…
Shear banding, or localization of intense strains along narrow bands, is a plastic instability in solids with important implications for material failure in a wide range of materials and across length-scales. In this paper, we report on a…
We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to…
A new $\beta$-metastable Ti-alloy is designed with the aim to obtain a TWIP alloy but positioned at the limit between the TRIP/TWIP and the TWIP dominated regime. The designed alloy exhibits a large ductility combined with an elevated and…
Diamond, the hardest natural crystal, has attracted significant attention for its plasticity, which is reported to be determined by its stacking faults. Studies mainly focused on one-dimensional linear pathways in stacking transitions,…
A Twinning Induced Plasticity (TWIP) steel with a nominal composition of Fe-16.4Mn-0.9C-0.5Si-0.05Nb-0.05V was deformed to an engineering strain of 6\%. The strain around the deformation twins were mapped using the 4D-STEM technique. Strain…
Plasticity in body-centered cubic (BCC) nanocrystals is often associated with twin nucleation phenomena under extreme loading conditions. Here, we reveal unconventional twinning pathways that operate at the intersection of crystal…
The nucleation of vapor bubbles within a superheated fluid is studied using density functional theory. The nudged elastic band technique is used to find the minimum energy pathway from the metastable uniform liquid to the stable uniform gas…
The nuclear fission process is a dramatic example of the large-amplitude collective motion in which the nucleus undergoes a series of shape changes before splitting into distinct fragments. This motion can be represented by a pathway in the…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
Twinning is an important mode of plastic deformation in metallic nanopillars. When twinning occurs on multiple systems, it is possible that twins belonging to different twin systems interact and forms a complex twin-twin junctions.…
Metallic materials, especially steel, underpin transportation technologies. High-manganese twinning induced plasticity (TWIP) austenitic steels exhibit exceptional strength and ductility from twins, low-energy microstructural defects that…
The nucleation and growth of pure titanium nanoparticles in a low-pressure sputter plasma has been believed to be essentially impossible. The addition of impurities, such as oxygen or water, facilitates this and allows the growth of…
Friction and wear of metals are critically influenced by the microstructures of the bodies constituting the tribological contact. Understanding the microstructural evolution taking place over the lifetime of a tribological system therefore…
Nucleation and its mechanism of diamond on titanium substrates under very low pressure was studied using hot-filament chemical vapor deposition. Very high nucleation rates and densities (10^8-10^{10} cm^{-2}) were obtained under 1 torr,…
Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as the climbing image nudged elastic band (CI-NEB), identify…
We measure the stress state in and around a deformation nanotwin in a twinning-induced plasticity (TWIP) steel. Using four-dimensional scanning transmission electron microscopy (4D-STEM), we measure the elastic strain field in a…