The effect of alloying elements on grain boundary sliding was systematically investigated using several binary magnesium alloys (X = Ag, Al, Li, Sn, Pb, Y and Zn) via both experimental and numerical ...methods. The alloying element clearly affected damping properties related to grain boundary sliding, as measured by nanoindentation tests. The properties, such as damping capacity and strain rate sensitivity, apparently depended on grain boundary characteristics, i.e., the grain boundary energy. By increasing and decreasing the grain boundary energy, the alloying element was found to play a role in enhancing and suppressing grain boundary sliding, respectively. First-principles calculations revealed that the lithium element had weak bonding to magnesium due to a few operations of the electric orbit. On the other hand, rare-earth elements exhibited relatively strong bonding to magnesium, because of electron interactions with the first nearest neighbor site, and tended to prevent grain boundary sliding. These results suggest that grain boundary energy is a reliable parameter for predicting grain boundary sliding and developing a magnesium alloy, which has good elongation-to-failure and/or secondary formability at room temperature.
The impact of alloying elements on crack propagation and atomistic phenomenon at {101¯2}-type twin boundaries in magnesium was investigated via both experiments and calculations. The alloying ...elements clearly affected the crack propagation behavior. Cracks were difficult to propagate along matrix-deformation twinning interfaces in alloys that had high fracture toughness. In such magnesium alloys, the solute atoms, e.g., silver, manganese and zinc atoms, create adhesive interactions between magnesium atoms. Closed-shell and covalent-like bonding of these types of solute atoms would influence strong adhesion, which impedes the nucleation of a new surface at the twin boundary.
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In this study, we systematically investigated the influences of nitrogen content and grain size on the tensile properties and deformation behaviors of titanium at room temperature. By high-pressure ...torsion and annealing, we obtained ultrafine-grained (UFG) Ti-0.3 wt%N alloy with a fully recrystallized microstructure, which combined an unprecedented synergy of ultrahigh yield strength (1.04 GPa) and large uniform elongation (10%). The hardening and strain-hardening mechanisms of Ti-0.3 wt%N alloy were comprehensively studied via deformation substructure observation and first-principles calculations. It is revealed that the contributions of nitrogen to the excellent strength/ductility balance in UFG Ti-0.3 wt%N were twofold. On one hand, nitrogen atoms inside the grains strongly impeded the motion of dislocations on prismatic plane due to the shuffling of nitrogen from octahedral to hexahedral site, giving rise to a six-fold increase in the friction stress relative to pure Ti. Moreover, the greatly reduced stacking fault energy difference between prismatic and pyramidal planes in Ti-0.3 wt%N alloy facilitated an easier activation of <c+a> dislocations, which contributed to an enhanced strain-hardening rate. On the other hand, some nitrogen atoms segregated near the grain boundaries, a phenomenon discovered in α-titanium for the first time. These segregated nitrogen atoms served as an additional contributor to the high yield strength of UFG Ti-0.3 wt%N, by raising the barrier against dislocation slip transfer between grains. Our experimental and theoretical calculation work provide insights for the design of affordable high strength titanium without a large sacrifice of ductility, shedding lights on a more widespread use of this high strength to weight ratio material.
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Structural alloys are often strengthened through the addition of solute atoms. However, given that solute atoms interact weakly with the elastic fields of screw dislocations, it has long been ...accepted that solution hardening is only marginally effective in materials with mobile screw dislocations. By using transmission electron microscopy and nanomechanical characterization, we report that the intense hardening effect of dilute oxygen solutes in pure α-Ti is due to the interaction between oxygen and the core of screw dislocations that mainly glide on prismatic planes. First-principles calculations reveal that distortion of the interstitial sites at the screw dislocation core creates a very strong but short-range repulsion for oxygen that is consistent with experimental observations. These results establish a highly effective mechanism for strengthening by interstitial solutes.
In order to elucidate the origin of excellent mechanical properties of high-entropy alloys (HEA), it is essential to develop the atomic-level depiction of defect structures, taking into account the ...influence of composition. Especially in body-centered cubic (BCC) HEA an alteration of constituent elements may lead to a dramatic change in the behavior on the macroscopic level. To study that effect, we employed a machine learning technique and constructed highly accurate robust potentials for two BCC medium-entropy alloys: MoNbTa and ZrNbTa. Even though they have close composition, the mechanical properties of the two alloys differ not only quantitatively, but also qualitatively. We show that the group IV element Zr decreases values of bulk and elastic constants. The influence of short-range order on stacking fault and twin boundary energies is discussed. Also, we show the difference in the screw dislocation core shapes between the two alloys. The cores of 〈111〉 screw dislocations in the ZrNbTa case demonstrate a non-compact shape substantially extended on the (110) plane.
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•Artificial neural network is used to build robust interatomic potentials for BCC-MEA.•Potentials implemented in LAMMPS reproduce basic properties of MoNbTa and ZrNbTa.•Highly-concentrated group IV elements drastically change mechanical properties.
Abstract
Liquid metal embrittlement (LME) occurs in some solid–liquid metal elements’ couples (e.g., Fe-Zn and Al-Ga), called specificity. Although some material parameters like solubility and ...bonding energy were suggested as controlling factors, none could be attributed satisfactorily. Here we have unveiled the primary factor that governs the specificity of LME. From first-principles calculations compared with a systematic surveillance test result, we found that the grain-boundary (GB) adsorption energy shows near-zero values in all embrittling couples; the interaction between solid and liquid metal atoms is weak when an atom from the liquid state penetrates the grain boundary of the solid. Furthermore, we found that the calculated surface adsorption energy that promotes bond-breaking does not correlate to the specificity. Therefore, we consider that the penetration of a liquid metal atom surrounded by weakly interacting solid metal atoms is necessary before the bond-breaking assisted by surface adsorption occurs at a microcrack tip. This mechanism is also applicable for transgranular cracking along low-energy boundaries and crystal planes. While liquid metal atoms penetrate and diffuse into solid GB macroscopically before cracking, liquid metal’s surface adsorption stronger than GB adsorption should promote the bond-breaking of solid metal. In conclusion, the atomistic penetration precedes the surface-adsorption-assisted bond-breaking and controls the specificity of LME.
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Recently-developed high-entropy alloys (HEAs) containing multiple principal metallic elements have extended the compositional space of solid solutions and the range of their ...mechanical properties. Here we show that the realm of possibilities can be further expanded through substituting the constituent metals with metalloids, which are desirable for tailoring strength/ductility because they have chemical interactions and atomic sizes distinctly different from the host metallic elements. Specifically, the metalloid substitution increases local lattice distortion and short-range chemical inhomogeneities to elevate strength, and in the meantime reduces the stacking fault energy to discourage dynamic recovery and encourage defect accumulation via partial-dislocation-mediated activities. These impart potent dislocation storage to improve the strain hardening capability, which is essential for sustaining large tensile elongation. As such, metalloid substitution into HEAs evades the normally expected strength-ductility trade-off, enabling an unusual synergy of high tensile strength and extraordinary ductility for these single-phase solid solutions.
Abstract
Body-centered-cubic (bcc) transition metals, such as
$$\alpha $$
α
-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
$$\alpha $$
α
-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.
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