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Fractures in body-centered-cubic metals and alloys below the ductile-to-brittle transition temperature are brittle. This is theoretically explained by the notion that the critical stress intensity factor of a given crack front for brittle fracture is smaller than that for plastic deformation; hence, brittle fracture is selected over plastic deformation. Although this view is true from a macroscopic perspective, such a fracture is always accompanied by small-scale plastic deformation near the crack tip, that is, crack tip plasticity. This paper investigates the origin of this plasticity using atomistic modeling with the machine learning interatomic potential of α -Fe. Some plastic modes are activated by rapid crack propagation, whereas no plasticity is activated when the crack tips are gradually fractured. The group of activated atoms dynamically caused by brittle crack propagation was identified as the precursor of plasticity. [ABSTRACT FROM AUTHOR]

He atoms introduced into materials may lead them to fracture intergranularly, and understanding such an effect is a key issue in the design of future fusion reactors. In the current study, we investigated the decrease of grain boundary (GB) strength caused by He segregation at several kinds of α-Fe GBs by exploiting first principles calculations and a set of empirical potentials. We found enough evidence to support the notion that the GB cohesive energy, a critical measure of GB strength, approximately scales with the He concentration at the GB surface, regardless of the GB type. [ABSTRACT FROM AUTHOR]

Body-centered-cubic (bcc) transition metals, such as [Formula: see text]-Fe and W, cleave along the {100} plane, even though the surface energy is the lowest along the {110} plane. To unravel the mechanism of this odd response, large-scale atomistic simulations of curved cleavage cracks of [Formula: see text]-Fe were conducted in association with stress intensity factor analyses of straight crack fronts using an interatomic potential created by an artificial neural network technique. The study provides novel findings: Dislocations are emitted from the crack fronts along the {110} cleavage plane, and this phenomenon explains why the {100} plane can be the cleavage plane. However, the simple straight crack-front analyses did not yield the same conclusion. It is suggested that atomistic modeling, at sufficiently large scales to capture the inherent complexities of materials using highly accurate potentials, is necessary to correctly predict the mechanical strength. The method adopted in this study is generally applicable to the cleavage problem of bcc transition metals and alloys., (© 2022. The Author(s).)

Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. Extensive experimental and computer simulation studies over the past several decades provide the physical basis for understanding the atomic-scale processes occurring during primary displacement events. The current international standard for quantifying this energetic particle damage, the Norgett-Robinson-Torrens displacements per atom (NRT-dpa) model, has nowadays several well-known limitations. In particular, the number of radiation defects produced in energetic cascades in metals is only ~1/3 the NRT-dpa prediction, while the number of atoms involved in atomic mixing is about a factor of 30 larger than the dpa value. Here we propose two new complementary displacement production estimators (athermal recombination corrected dpa, arc-dpa) and atomic mixing (replacements per atom, rpa) functions that extend the NRT-dpa by providing more physically realistic descriptions of primary defect creation in materials and may become additional standard measures for radiation damage quantification.

Modeling the evolution of radiation-induced defects is important for finding radiation-resistant materials, which would be greatly appreciated in nuclear applications. We apply the density functional theory combined with comprehensive analyses of massive experimental database to indicate a mechanism to mitigate the effect of radiation on W crystals by adding particular solute elements that change the migration property of interstitials. The resultant mechanism is applicable to any body-centered-cubic (BCC) metals whose self-interstitial atoms become a stable crowdion and is expected to provide a general guideline for computational design of radiation-resistant alloys in the field of nuclear applications.

We report on efficient generation of continuous-wave squeezed light and second harmonics with a periodically poled MgO:LiNbO(3) (PPMgLN) crystal which enables us to utilize the large nonlinear optical coefficient d(33). We achieved the squeezing level of -7.60+/-0.15 dB at 860 nm by utilizing a subthreshold optical parametric oscillator with a PPMgLN crystal. We also generated 400 mW of second harmonics at 430 nm from 570 mW of fundamental waves with 70% of conversion efficiency by using a PPMgLN crystal inside an external cavity.