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Register a new userEffect of Stacking Fault Energy on Mechanism of Plastic Deformation in Nanotwinned FCC Metals
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Starting from a semi-empirical potential designed for Cu, we developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy, which varies over a range that encompasses the lowest and highest values observed in nature. These potentials were employed in molecular dynamics (MD) simulations to investigate how stacking fault energy affects the mechanical behavior of nanotwinned face-centered cubic (fcc) materials. The results indicate that properties such as yield strength and microstructural stability do not vary systematically with stacking fault energy, but rather fall into two distinct regimes corresponding to low and high stacking fault energies.
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A systematic study of the compression creep properties of a single-crystalline Co-base superalloy (Co-9Al-7.5W-2Ta) was conducted at 950 {deg}C, 975 {deg}C and 1000 {deg}C to reveal the influence of temperature and the resulting diffusion velocity of solutes like Al, W and Ta on the deformation mechanisms. Two creep rate minima are observed at all temperatures indicating that the deformation mechanisms causing these minima are quite similar. Atom-probe tomography analysis reveals elemental segregation to stacking faults, which had formed in the $gammaprime$ phase during creep. Density-functional-theory calculations indicate segregation of W and Ta to the stacking fault and an associated considerable reduction of the stacking fault energy. Since solutes diffuse faster at a higher temperature, segregation can take place more quickly. This results in a significantly faster softening of the alloy, since cutting of the $gammaprime$ precipitate phase by partial dislocations is facilitated through segregation already during the early stages of creep. This is confirmed by transmission electron microscopy analysis. Therefore, not only the smaller precipitate fraction at higher temperatures is responsible for the worse creep properties, but also faster diffusion-assisted shearing of the $gammaprime$ phase by partial dislocations. The understanding of these mechanisms will help in future alloy development by offering new design criteria.
The generalized stacking fault (SFE) energy curves of pure gold (Au) and its binary alloys with transition metals are determined from density functional theory (DFT). Alloy elements Ag, Al, Cu, Ni, Ti, Zr, Zn, In, Ga, Sn, Mn, Cd, Sn, Ta and Cr are substituted into Au at concentrations up to 4%. A comparison of various proposed methodologies to calculate SFEs is given. The intrinsic SFE decreases for all alloying elements from its value for pure Au, but SFE energies (both stable and unstable) vary strongly with the distance of the alloying element from the stacking fault region, and with alloy concentration. The compositional dependence of the SFE on the volume change associated with alloying element is determined. This work demonstrates that the SFE is strongly influenced by misfit strain caused by the alloying elements. Moreover, the computed generalized SFE curves provide information valuable to developing an understanding of the deformation behavior of Au and Au-alloys.
A broad variety of defects has been observed in two-dimensional materials. Many of these defects can be created by top-down methods such as electron irradiation or chemical etching, while a few of them are created along bottom-up processes, in particular during the growth of the material, in which case avoiding their formation can be challenging. This occurs e.g. with dislocations, Stone-Wales defects, or atomic vacancies in graphene. Here we address a defect that has been observed repeatedly since 2007 in epitaxial graphene on metal surfaces like Ru(0001) and Re(0001), but whose nature has remained elusive thus far. This defect has the appearance of a vacant hill in the periodically nanorippled topography of graphene, which comes together with a moir{e} pattern. Based on atomistic simulations and scanning tunneling microscopy/spectroscopy measurements, we argue that such defects are topological in nature and that their core is a stacking fault patch, either in graphene, surrounded by loops of non-hexagonal carbon rings, or in the underlying metal. We discuss the possible origin of these defects in relation with recent reports of metastable polycyclic carbon molecules forming upon graphene growth. Like other defects, the vacant hills may be considered as deleterious in the perspective of producing high quality graphene. However, provided they can be organized in graphene, they might allow novel optical, spin, or electronic properties to be engineered.
Dipolar dislocation loops, prevalent in fcc metals, are widely recognized as controlling many physical aspects of plastic deformation. We present results of 3D dislocation dynamics simulations that shed light on the mechanisms of their formation, motion, interactions, and large-scale patterning. We identify two main formation mechanisms, enabled by cross-slip, and show that arrays of dipoles can be easily formed as a result of the interaction between glide screw dislocations. We present a systematic analysis of the spectrum of possible junctions that can form as a result of mutual interaction between dipoles, and between dipoles and glide dislocations. We show that fully immobile dislocation segments arise in particular cases of these interactions, leading to hardening and Frank-Read type sources. We reveal that the collective motion of dipolar loop arrays can be induced by glide dislocations in the channels of Persistent Slip Bands (PSB), and result in their clustering within PSB channel walls. An efficient tripolar drag mechanism is found to contribute to the clustering of dipolar loops near channel walls.
We report the growth of InAs$_{1-x}$Sb$_{x}$ nanowires ($0leq x leq 0.15$) grown by catalyst-free molecular beam epitaxy on silicon (111) substrates. We observed a sharp decrease of stacking fault density in the InAs$_{1-x}$Sb$_{x}$ nanowire crystal structure with increasing antimony content. This decrease leads to a significant increase in the field-effect mobility, this being more than three times greater at room temperature for InAs$_{0.85}$Sb$_{0.15}$ nanowires than InAs nanowires.
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