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Helium bubbles can form in materials upon exposure to irradiation. It is well known that the presence of helium bubbles can cause changes in the mechanical behavior of materials. To improve the lifetime of nuclear components, it is…
A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
Interactions among dislocations and solute atoms are the basis of several important processes in metals plasticity. In body-centered cubic (bcc) metals and alloys, low-temperature plastic flow is controlled by screw dislocation glide, which…
A model has been developed which simulates the deformation of single crystal austenitic stainless steels and cap-tures the effects of hydrogen on stress corrosion cracking. The model is based on the crystal plasticity theory which relates…
Modeling hydrogen embrittlement (HE) is a long-standing engineering challenge, which has experienced significant developments in recent years. Yet, there is a gap in modeling the effect of the kinetics of hydrogen segregation at…
Basal slip acts as a secondary deformation mode in hexagonal close-packed titanium and becomes one of the primary mechanisms in titanium alloyed with simple metals. As these solute elements also lead to a pronounced reduction of the energy…
Aside from the Volterra field, dislocations create a core field, which can be modeled in linear anisotropic elasticity theory with force and dislocation dipoles. We derive an expression of the elastic energy of a dislocation taking full…
A study has been performed using a crystal plasticity based finite element method to understand the effect of various stress states and crystal orientations with respect to loading direction for FCC single crystals in both hydrogenated and…
Steel is a key structural material because of its considerable strength and ductility. However, when exposed to hydrogen, it is prone to embrittlement. Mechanistic understanding of the origin of hydrogen embrittlement is hampered by the…
Strong shear thickening and jamming in dense suspensions are driven by friction as particles are sheared into contact. Control over these frictional interactions can be achieved via particle shape and roughness, and also via the particles'…
Earth's inner core consists of mainly iron with a bit of light elements. Understanding of its structure and related physical properties has been elusive for both experiment and theory due to its required extremely high pressure and…
Fossil-free ironmaking is indispensable for reducing massive anthropogenic CO2 emissions in the steel industry. Hydrogen-based direct reduction (HyDR) is among the most attractive solutions for green ironmaking, with high technology…
Dimension reduction procedure is the recipe to represent defects in two dimensional dislocation dynamics according to the changes in the geometrical properties of the defects triggered by different conditions such as radiation, high…
The reported diffusion constants for hydrogen in silicon vary over six orders of magnitude. This spread in measured values is caused by the different concentrations of defects in the silicon that has been studied. Hydrogen diffusion is…
Using ab-initio density functional theory we study the role of interstitial hydrogen on the energetics of the phase transformation of iron from bcc to hcp along Bain's pathway. The impurity creates an internal stress field that can be…
Dislocation jogs have strong effects on dislocation motion that governs the strain-hardening behavior of crystalline solids, but how to properly account for their effect in mesoscale models remains poorly understood. We develop a mobility…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…
We investigated the effect of dissolved hydrogen on the microstructure evolution of nanocrystalline silicon. Through molecular dynamics simulations we characterize the local and overall structural features of several hydrogenated samples by…
High-strength steel is a structural metal crucial for load-bearing components yet is known to be highly susceptible to hydrogen embrittlement (HE). Vanadium (V) and niobium (Nb) containing precipitated carbides introduce strong hydrogen…