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### 1. 2016 American Conference on Neutron Scattering (ACNS) [electronic resource].[2017]

Book
1 online resource (36 p.) : digital, PDF file.
The 8th American Conference on Neutron Scattering (ACNS) was held July 10-14, 2016 in Long Beach California, marking the first time the meeting has been held on the west coast. The meeting was coordinated by the Neutron Scattering Society of America (NSSA), and attracted 285 attendees. The meeting was chaired by NSSA vice president Patrick Woodward (the Ohio State University) assisted by NSSA president Stephan Rosenkranz (Argonne National Laboratory) together with the local organizing chair, Brent Fultz (California Institute of Technology). As in past years the Materials Research Society assisted with planning, logistics and operation of the conference. The science program was divided into the following research areas: (a) Sources, Instrumentation, and Software; (b) Hard Condensed Matter; (c) Soft Matter; (d) Biology; (e) Materials Chemistry and Materials for Energy; (f) Engineering and Industrial Applications; and (g) Neutron Physics.

### 2. 3D calcite heterostructures for dynamic and deformable mineralized matrices [electronic resource].[2017]

Book
1 online resource (Article No. 509) : digital, PDF file.
Scales are rooted in soft tissues, and are regenerated by specialized cells. The realization of dynamic synthetic analogues with inorganic materials has been a significant challenge, because the abiological regeneration sites that could yield deterministic growth behavior are hard to form. Here we overcome this fundamental hurdle by constructing a mutable and deformable array of three-dimensional calcite heterostructures that are partially locked in silicone. Individual calcite crystals exhibit asymmetrical dumbbell shapes and are prepared by a parallel tectonic approach under ambient conditions. Furthermore, the silicone matrix immobilizes the epitaxial nucleation sites through self-templated cavities, which enables symmetry breaking in reaction dynamics and scalable manipulation of the mineral ensembles. With this platform, we devise several mineral-enabled dynamic surfaces and interfaces. For example, we show that the induced growth of minerals yields localized inorganic adhesion for biological tissue and reversible focal encapsulation for sensitive components in flexible electronics.

### 3. 3D lattice distortions and defect structures in ion-implanted nano-crystals [electronic resource].[2017]

Book
1 online resource (Article No. 45993) : digital, PDF file.
The ability of Focused Ion Beam (FIB) techniques to cut solid matter at the nano-scale revolutionized the study of material structure across the life-, earth- and material sciences. But a detailed understanding of the damage caused by the ion beam and its effect on material properties remains elusive. We examine this damage in 3D using coherent X-ray diffraction to measure the full lattice strain tensor in FIB-milled gold nano-crystals. We also found that even very low ion doses, previously thought to be negligible, cause substantial lattice distortions. At higher doses, extended self-organized defect structures appear. Combined with detailed numerical calculations, these observations allow fundamental insight into the nature of the damage created and the structural instabilities that lead to a surprisingly inhomogeneous morphology.

### 4. 3D lattice distortions and defect structures in ion-implanted nano-crystals [electronic resource].[2017]

Book
1 online resource (Article No. 45993) : digital, PDF file.
Focussed Ion Beam (FIB) milling is a mainstay of nano-scale machining. By manipulating a tightly focussed beam of energetic ions, often gallium (Ga+), FIB can sculpt nanostructures via localised sputtering. This ability to cut solid matter on the nano-scale revolutionised sample preparation across the life, earth and materials sciences. Despite its widespread usage, detailed understanding of the FIBinduced structural damage, intrinsic to the technique, remains elusive. Here we examine the defects caused by FIB in initially pristine objects. Using Bragg Coherent X-ray Diffraction Imaging (BCDI), we are able to spatially-resolve the full lattice strain tensor in FIB-milled gold nano-crystals. We find that every use of FIB causes large lattice distortions. Even very low ion doses, typical of FIB imaging and previously thought negligible, have a dramatic effect. Our results are consistent with a damage microstructure dominated by vacancies, highlighting the importance of free-surfaces in determining which defects are retained. At larger ion fluences, used during FIB-milling, we observe an extended dislocation network that causes stresses far beyond the bulk tensile strength of gold. These observations provide new fundamental insight into the nature of the damage created and the defects that lead to a surprisingly inhomogeneous morphology.

### 5. An Ab Initio Exciton Model Including Charge-Transfer Excited States [electronic resource].[2017]

Book
1 online resource (p. 3493-3504) : digital, PDF file.
Here, the Frenkel exciton model is a useful tool for theoretical studies of multichromophore systems. We recently showed that the exciton model could be used to coarse-grain electronic structure in multichromophoric systems, focusing on singly excited exciton states. However, our previous implementation excluded charge-transfer excited states, which can play an important role in light-harvesting systems and near-infrared optoelectronic materials. Recent studies have also emphasized the significance of charge-transfer in singlet fission, which mediates the coupling between the locally excited states and the multiexcitonic states. In this work, we report on an ab initio exciton model that incorporates charge-transfer excited states and demonstrate that the model provides correct charge-transfer excitation energies and asymptotic behavior. Comparison with TDDFT and EOM-CC2 calculations shows that our exciton model is robust with respect to system size, screening parameter, and different density functionals. Inclusion of charge-transfer excited states makes the exciton model more useful for studies of singly excited states and provides a starting point for future construction of a model that also includes double-exciton states.

### 6. Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals [electronic resource].[2017]

Book
1 online resource (p. 3554-3565) : digital, PDF file.
We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm<sup>–3</sup> or 1 atm). Simulations of the equilibrium density, radial distribution functions, self-diffusivity, the infrared spectrum, liquid dipole moments, and characterizations of the hydrogen bond network show that all three functionals have overcome the problem of the early AIMD simulations that erroneously found ambient water to be highly structured, but they differ substantially among themselves in agreement with experiment on this range of water properties. We show directly using water cluster data up through the pentamer that revPBE-D3 benefits from a cancellation of its intrinsic functional error by running classical trajectories, whereas the meta-GGA functionals are demonstrably more accurate and would require the simulation of nuclear quantum effects to realize better agreement with all cluster and condensed phase properties.

### 7. ACCELERATOR PHYSICS CHALLENGES IN THE DESIGN OF MULTI-BEND-ACHROMAT-BASED STORAGE RINGS [electronic resource].[2017]

With the recent success in commissioning of MAX IV, the multi-bend achromat (MBA) lattice has begun to deliver on its promise to usher in a new generation of higher-brightness synchrotron light sources. In this paper, we begin by reviewing the challenges, recent success, and lessons learned of the MAX-IV project. Drawing on these lessons, we then describe the physics challenges in even more ambitious rings and how these can be met. In addition, we touch on engineering issues and choices that are tightly linked with the physics design.

### 8. Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning [electronic resource].[2017]

Book
1 online resource (Article No. 15461) : digital, PDF file.
Free-electron lasers providing ultra-short high-brightness pulses of X-ray radiation have great potential for a wide impact on science, and are a critical element for unravelling the structural dynamics of matter. To fully harness this potential, we must accurately know the X-ray properties: intensity, spectrum and temporal profile. Owing to the inherent fluctuations in free-electron lasers, this mandates a full characterization of the properties for each and every pulse. While diagnostics of these properties exist, they are often invasive and many cannot operate at a high-repetition rate. Here, we present a technique for circumventing this limitation. Employing a machine learning strategy, we can accurately predict X-ray properties for every shot using only parameters that are easily recorded at high-repetition rate, by training a model on a small set of fully diagnosed pulses. Lastly, this opens the door to fully realizing the promise of next-generation high-repetition rate X-ray lasers.

### 9. Adsorption Equilibrium and Kinetics at Goethite-Water and Related Interfaces [electronic resource].[2017]

Book
1 online resource (43 p.) : digital, PDF file.
This research study is an important component of a broader comprehensive project, “Geochemistry of Interfaces: From Surfaces to Interlayers to Clusters, ” which sought to identify and evaluate the critical molecular phenomena at metal-oxide interfaces that control many geochemical and environmental processes. The primary goal of this research study was to better understand and predict adsorption of metal ions at mineral/water surfaces. Macroscopic data in traditional batch experiments was used to develop predictive models that characterize sorption in complex systems containing a wide range of background solution compositions. Our studies focused on systems involving alkaline earth metal (Mg<sup>2+</sup>, Ca<sup>2+</sup>, Sr<sup>2+</sup>, Ba<sup>2+</sup>) and heavy metal (Hg<sup>2+</sup>, Co<sup>2+</sup>, Cd<sup>2+</sup>, Cu<sup>2+</sup>, Zn<sup>2+</sup>, Pb<sup>2+</sup>) cations. The anions we selected for study included Cl<sup>-</sup>, NO<sub>3</sub><sup>-</sup>, ClO<sub>4</sub><sup>-</sup>, SO<sub>4</sub><sup>2-</sup>, CO<sub>3</sub><sup>2-</sup> and SeO<sub>3</sub><sup>2-</sup> and the background electrolyte cations we examined included (Na<sup>+</sup>, K<sup>+</sup>, Rb<sup>+</sup> and Cs<sup>+</sup>) because these represent a range of ion sizes and have varying potentials for forming ion-pairs or ternary complexes with the metal ions studied. The research led to the development of a modified titration congruency approach for estimating site densities for mineral oxides such as goethite. The CD-MUSIC version of the surface complexation modeling approach was applied to potentiometric titration data and macroscopic adsorption data for single-solute heavy metals, oxyanions, alkaline earth metals and background electrolytes over a range of pH and ionic strength. The model was capable of predicting sorption in bi-solute systems containing multiple cations, cations and oxyanions, and transition metal cations and alkaline earth metal ions. Incorporation of ternary complexes was required for modeling Pb(II)-Se(IV) and Cd(II)-Se(IV) systems. -Both crystal face contributions and capacitance values were shown to be sensitive to varying specific surface area but were successfully accounted for in the modeling strategy. The insights gained from the macroscopic, spectroscopic and CD-MUSIC modeling developed in this study can be used to guide the implementation of less complex models which may be more applicable to field conditions. The findings of this research suggest that surface complexation models can be used as a predictive tool for fate and transport modeling of metal ions and oxyanions in fresh and saline systems typical of energy production waters and wastewaters.

### 10. Advanced electron microscopy characterization of nanomaterials for catalysis [electronic resource].[2017]

Book
1 online resource (p. 70-83) : digital, PDF file.
Transmission electron microscopy (TEM) has become one of the most powerful techniques in the fields of material science, inorganic chemistry and nanotechnology. In terms of resolutions, advanced TEM may reach a high spatial resolution of 0.05 nm, a high energy-resolution of 7 meV. In addition, in situ TEM can help researcher to image the process happened within 1 ms. This paper reviews the recent technical approaches of applying advanced TEM characterization on nanomaterials for catalysis. The text is organized according to the demanded information of nanocrystals from the perspective of application: for example, size, composition, phase, strain, and morphology. The electron beam induced effect and in situ TEM are also introduced. As a result, I hope this review can help the scientists in related fields to take advantage of advanced TEM to their own researches.

### 12. Amplifiers of free-space terahertz radiation [electronic resource].[2017]

Book
1 online resource (p. 713-716) : digital, PDF file.
Here, amplifiers of free-space radiation are quite useful, especially in spectral ranges where the radiation is weak and sensitive detectors are hard to come by. A preamplification of the said weak radiation signal will significantly boost the S/N ratio in remote sensing and imaging applications. This is especially true in the terahertz (THz) range where the radiation signal is often weak and sensitive detectors require the cooling of liquid helium. Although quantum cascade structures are promising for providing amplification in the terahertz band from 2 to 5 THz, a THz amplifier has been demonstrated in an integrated form, in which the source is in close proximity to the amplifier, which will not be suitable for the aforementioned applications. Here we demonstrate what we believe is a novel approach to achieve significant amplification of free-space THz radiation using an array of short-cavity, surface-emitting THz quantum cascade lasers operating marginally below the lasing threshold as a Fabry–Perot amplifier. This free-space “slow light” amplifier provides 7.5 dB(×5.6) overall gain at ~3.1 THz. The proposed devices are suitable for low-noise pre-amplifiers in heterodyne detection systems and for THz imaging systems. With the sub-wavelength pixel size of the array, the reflective amplifier can also be categorized as active metasurface, with the ability to amplify or absorb specific frequency components of the input THz signal.

### 13. Analytical Performance Modeling and Validation of Intel’s Xeon Phi Architecture [electronic resource].[2017]

Modeling the performance of scientific applications on emerging hardware plays a central role in achieving extreme-scale computing goals. Analytical models that capture the interaction between applications and hardware characteristics are attractive because even a reasonably accurate model can be useful for performance tuning before the hardware is made available. In this paper, we develop a hardware model for Intel’s second-generation Xeon Phi architecture code-named Knights Landing (KNL) for the SKOPE framework. We validate the KNL hardware model by projecting the performance of mini-benchmarks and application kernels. The results show that our KNL model can project the performance with prediction errors of 10% to 20%. The hardware model also provides informative recommendations for code transformations and tuning.

### 14. Andreev reflection without Fermi surface alignment in high- T c van der Waals heterostructures [electronic resource]. [2017]

Book
1 online resource (Article No. 043026) : digital, PDF file.
We address the controversy over the proximity effect between topological materials and high-T c superconductors. Junctions are produced between Bi<sub>2</sub>Sr<sub>2</sub>CaCu<sub>2</sub>O${}_{8+\delta }$ and materials with different Fermi surfaces (Bi<sub>2</sub>Te<sub>3</sub> and graphite). Both cases reveal tunneling spectra that are consistent with Andreev reflection. This is confirmed by a magnetic field that shifts features via the Doppler effect. This is modeled with a single parameter that accounts for tunneling into a screening supercurrent. Thus the tunneling involves Cooper pairs crossing the heterostructure, showing that the Fermi surface mismatch does not hinder the ability to form transparent interfaces, which is accounted for by the extended Brillouin zone and different lattice symmetries.

### 15. Anisotropy of Spin Fluctuations in a Tetragonal Heavy Fermion Antiferromagnet CeRhAl 4 Si 2 [electronic resource].[2017]

Book
1 online resource (Article No. 012012) : digital, PDF file.
An antiferromagnetic (AFM) Kondo lattice compound CeRhAl<sub>4</sub>Si<sub>2</sub>, which exhibits successive AFM transitions at T <sub>N1</sub>=14 K and T <sub>N2</sub>=9 K in zero external field, has been microscopically investigated by means of <sup>27</sup>Al nuclear magnetic resonance (NMR) technique. In the high temperature range, magnetic excitations of 4f electrons can be well explained by isotropic localized spin fluctuations. Below ~50 K, it begins to show a characteristic anisotropy of spin fluctuations, which suggests a competition between spin fluctuations and nesting instability in this system.

### 16. Anomalous diffusion of single metal atoms on a graphene oxide support [electronic resource].[2017]

Book
1 online resource (p. 370-374) : digital, PDF file.
Recent studies of single-atom catalysts open up the prospect of designing exceptionally active and environmentally efficient chemical processes. The stability and durability of such catalysts is governed by the strength with which the atoms are bound to their support and their diffusive behaviour. Here we use aberration-corrected STEM to image the diffusion of single copper adatoms on graphene oxide. As a result, we discover that individual atoms exhibit anomalous diffusion as a result of spatial and energetic disorder inherent in the support, and interpret the origins of this behaviour to develop a physical picture for the surface diffusion of single metal atoms.

### 17. APS-U LATTICE DESIGN FOR OFF-AXIS ACCUMULATION [electronic resource].[2017]

A 67-pm hybrid-seven-bend achromat (H7BA) lattice is being proposed for a future Advanced Photon Source (APS) multi-bend-achromat (MBA) upgrade project. This lattice design pushes for smaller emittance and requires use of a swap-out (on-axis) injection scheme due to limited dynamic acceptance. Alternate lattice design work has also been performed for the APS upgrade to achieve better beam dynamics performance than the nominal APS MBA lattice, in order to allow off-axis accumulation. Two such alternate H7BA lattice designs, which target a still-low emittance of 90 pm, are discussed in detail in this paper. Although the single-particle-dynamics performance is good, simulations of collective effects indicate that surprising difficulty would be expected accumulating high single-bunch charge in this lattice. The brightness of the 90-pm lattice is also a factor of two lower than the 67-pm H7BA lattice.

### 19. Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution [electronic resource] : xBiMg1/2Ti1/2O3-(1$-$x)PbTiO3[2017]

Book
1 online resource (Article No. 471 ): digital, PDF file.
Revelation of unequivocal structural information at the atomic level for complex systems is uniquely important for deeper and generic understanding of the structure property connections and a key challenge in materials science. Here in this paper we report an experimental study of the local structure by applying total elastic scattering and Raman scattering analyses to an important non-relaxor ferroelectric solid solution exhibiting the so-called composition-induced morphotropic phase boundary (MPB), where concomitant enhancement of physical properties have been detected. The powerful combination of static and dynamic structural probes enabled us to derive direct correspondence between the atomic-level structural correlations and reported properties. The atomic pair distribution functions obtained from the neutron total scattering experiments were analysed through big-box atom-modelling implementing reverse Monte Carlo method, from which distributions of magnitudes and directions of off-centred cationic displacements were extracted. We found that an enhanced randomness of the displacement-directions for all ferroelectrically active cations combined with a strong dynamical coupling between the A- and B-site cations of the perovskite structure, can explain the abrupt amplification of piezoelectric response of the system near MPB. Finally, altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.

### 20. Atomic-resolution imaging of electrically induced oxygen vacancy migration and phase transformation in SrCoO2.5-σ [electronic resource].[2017]

Book
1 online resource (Article No. 104) : digital, PDF file.
Oxygen ion transport is the key issue in redox processes. Visualizing the process of oxygen ion migration with atomic resolution is highly desirable for designing novel devices such as oxidation catalysts, oxygen permeation membranes, and solid oxide fuel cells. We show the process of electrically induced oxygen migration and subsequent reconstructive structural transformation in a SrCoO<sub>2.5-σ</sub> film by scanning transmission electron microscopy. We find that the extraction of oxygen from every second SrO layer occurs gradually under an electrical bias; beyond a critical voltage, the brownmillerite units collapse abruptly and evolve into a periodic nano-twined phase with a high c/a ratio and distorted tetrahedra. These results show that oxygen vacancy rows are not only natural oxygen diffusion channels, but also preferred sites for the induced oxygen vacancies. These direct experimental results of oxygen migration may provide a common mechanism for the electrically induced structural evolution of oxides.