More Like this

1. A stochastic solver based on the residence time algorithm for crystal plasticity models

   https://doi.org/10.1007/s00466-021-02073-7  

   Yu, Qianran ; Martínez, Enrique ; Segurado, Javier ; Marian, Jaime ( August 2021 , Computational Mechanics)

   The deformation of crystalline materials by dislocation motion takes place in discrete amounts determined by the Burgers vector. Dislocations may move individually or in bundles, potentially giving rise to intermittent slip. This confers plastic deformation with a certain degree of variability that can be interpreted as being caused by stochastic fluctuations in dislocation behavior. However, crystal plasticity (CP) models are almost always formulated in a continuum sense, assuming that fluctuations average out over large material volumes and/or cancel out due to multi-slip contributions. Nevertheless, plastic fluctuations are known to be important in confined volumes at or below the micron scale, at high temperatures, and under low strain rate/stress deformation conditions. Here, we develop a stochastic solver for CP models based on the residence-time algorithm that naturally captures plastic fluctuations by sampling among the set of active slip systems in the crystal. The method solves the evolution equations of explicit CP formulations, which are recast as stochastic ordinary differential equations and integrated discretely in time. The stochastic CP model is numerically stable by design and naturally breaks the symmetry of plastic slip by sampling among the active plastic shear rates with the correct probability. This can lead to phenomena suchmore »as intermittent slip or plastic localization without adding external symmetry-breaking operations to the model. The method is applied to body-centered cubic tungsten single crystals under a variety of temperatures, loading orientations, and imposed strain rates.

   « less
2. Superconducting Phases in Lithium Decorated Graphene LiC6

   https://doi.org/10.1038/s41598-018-32050-9  

   Gholami, Rouhollah ; Moradian, Rostam ; Moradian, Sina ; Pickett, Warren E. ( September 2018 , Scientific Reports)

   A study of possible superconducting phases of graphene has been constructed in detail. A realistic tight binding model, fit to ab initio calculations, accounts for the Li-decoration of graphene with broken lattice symmetry, and includessanddsymmetry Bloch character that influences the gap symmetries that can arise. The resulting seven hybridized Li-C orbitals that support nine possible bond pairing amplitudes. The gap equation is solved for all possible gap symmetries. One band is weakly dispersive near the Fermi energy along Γ → Mwhere its Bloch wave function has linear combination of$${d}_{{x}^{2}-{y}^{2}}$$$d_{x^2-y^2}$andd_xycharacter, and is responsible for$${d}_{{x}^{2}-{y}^{2}}$$$d_{x^2-y^2}$andd_xypairing with lowest pairing energy in our model. These symmetries almost preserve properties from a two band model of pristine graphene. Another part of this band, alongK → Γ, is nearly degenerate with uppersband that favors extendedswave pairing which is not found in two band model. Upon electron doping to a critical chemical potentialμ₁ = 0.22 eVthe pairing potential decreases, then increases until a second critical valueμ₂ = 1.3 eV at which a phase transition to a distorteds-wave occurs. The distortion ofd- or s-wave phases are a consequence of decoration which is not appear in two band pristine model. In the pristine graphene these phases convert to usuald-wave or extendeds-wave pairing.
3. Sparse representation of vectors in lattices and semigroups

   https://doi.org/10.1007/s10107-021-01657-8  

   Aliev, Iskander ; Averkov, Gennadiy ; De Loera, Jesús A. ; Oertel, Timm ( May 2021 , Mathematical Programming)

   We study the sparsity of the solutions to systems of linear Diophantine equations with and without non-negativity constraints. The sparsity of a solution vector is the number of its nonzero entries, which is referred to as the$$\ell _0$$${\ell }_0$-norm of the vector. Our main results are new improved bounds on the minimal$$\ell _0$$${\ell }_0$-norm of solutions to systems$$A\varvec{x}=\varvec{b}$$$Ax=b$, where$$A\in \mathbb {Z}^{m\times n}$$$A\in Z^{m\times n}$,$${\varvec{b}}\in \mathbb {Z}^m$$$b\in Z^m$and$$\varvec{x}$$$x$is either a general integer vector (lattice case) or a non-negative integer vector (semigroup case). In certain cases, we give polynomial time algorithms for computing solutions with$$\ell _0$$${\ell }_0$-norm satisfying the obtained bounds. We show that our bounds are tight. Our bounds can be seen as functions naturally generalizing the rank of a matrix over$$\mathbb {R}$$$R$, to other subdomains such as$$\mathbb {Z}$$$Z$. We show that these new rank-like functions are all NP-hard to compute in general, but polynomial-time computable for fixed number of variables.
4. Nontrivial nanostructure, stress relaxation mechanisms, and crystallography for pressure-induced Si-I → Si-II phase transformation

   https://doi.org/10.1038/s41467-022-28604-1  

   Chen, Hao ; Levitas, Valery I. ; Popov, Dmitry ; Velisavljevic, Nenad ( February 2022 , Nature Communications)

   Crystallographic theory based on energy minimization suggests austenite-twinned martensite interfaces with specific orientation, which are confirmed experimentally for various materials. Pressure-induced phase transformation (PT) from semiconducting Si-I to metallic Si-II, due to very large and anisotropic transformation strain, may challenge this theory. Here, unexpected nanostructure evolution during Si-I → Si-II PT is revealed by combining molecular dynamics (MD), crystallographic theory, generalized for strained crystals, and in situ real-time Laue X-ray diffraction (XRD). Twinned Si-II, consisting of two martensitic variants, and unexpected nanobands, consisting of alternating strongly deformed and rotated residual Si-I and third variant of Si-II, form$$\{111\}$$$\left\{111\right\}$interface with Si-I and produce almost self-accommodated nanostructure despite the large transformation volumetric strain of$$-0.237$$$-0.237$. The interfacial bands arrest the$$\{111\}$$$\left\{111\right\}$interfaces, leading to repeating nucleation-growth-arrest process and to growth by propagating$$\{110\}$$$\left\{110\right\}$interface, which (as well as$$\{111\}$$$\left\{111\right\}$interface) do not appear in traditional crystallographic theory.
5. Characterization of SABRE crystal NaI-33 with direct underground counting

   https://doi.org/10.1140/epjc/s10052-021-09098-5  

   Antonello, M. ; Arnquist, I. J. ; Barberio, E. ; Baroncelli, T. ; Benziger, J. ; Bignell, L. J. ; Bolognino, I. ; Calaprice, F. ; Copello, S. ; Dafinei, I. ; et al ( April 2021 , The European Physical Journal C)

   Ultra-pure NaI(Tl) crystals are the key element for a model-independent verification of the long standing DAMA result and a powerful means to search for the annual modulation signature of dark matter interactions. The SABRE collaboration has been developing cutting-edge techniques for the reduction of intrinsic backgrounds over several years. In this paper we report the first characterization of a 3.4 kg crystal, named NaI-33, performed in an underground passive shielding setup at LNGS. NaI-33 has a record low$$^{39}$$${}^{39}$K contamination of 4.3 ± 0.2 ppb as determined by mass spectrometry. We measured a light yield of 11.1 ± 0.2 photoelectrons/keV and an energy resolution of 13.2% (FWHM/E) at 59.5 keV. We evaluated the activities of$$^{226}$$${}^{226}$Ra and$$^{228}$$${}^{228}$Th inside the crystal to be$$5.9\pm 0.6~\upmu $$$5.9\pm 0.6\mu$Bq/kg and$$1.6\pm 0.3~\upmu $$$1.6\pm 0.3\mu$Bq/kg, respectively, which would indicate a contamination from$$^{238}$$${}^{238}$U and$$^{232}$$${}^{232}$Th at part-per-trillion level. We measured an activity of 0.51 ± 0.02 mBq/kg due to$$^{210}$$${}^{210}$Pb out of equilibrium and a$$\alpha $$$\alpha$quenching factor of 0.63 ± 0.01 at 5304 keV. We illustrate the analyses techniques developed to reject electronic noise in the lower part of the energy spectrum. A cut-based strategy and a multivariate approach indicated a rate, attributed to the intrinsic radioactivity of the crystal, of$$\sim $$$\sim$1 count/day/kg/keV in the [5–20] keV region.