Shear deformation of amorphous and nanocrystalline copper microstructures via atomistic simulation

Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Mechanical Engineering, 2007.Includes bibliographical references (p. 24).In the well-known Hall-Petch behavior, yield and flow stresses in polycrystalline metals increase with a decrease in grain size. As grain size continues to decrease, mechanical strength peaks. As grain size further decreases, mechanical strength begins to decrease. As grain size approaches zero, the total structure is composed of an increasingly high percentage of grain boundaries, which exhibit the properties of an amorphous structure. Molecular dynamics simulations, with the goal of exploring this behavior, were performed on nanocrystalline and amorphous microstructures using the embedded atom potential developed by Mishin et al. A 0.2 shear strain was applied to each of the nanocrystalline and amorphous samples. From these simulations, we have observed the inverse Hall-Petch behavior of nanocrystalline structures. We have also shown that the amorphous structure as zero grain size is reasonable as the limiting case for the inverse Hall-Petch trends in nanocrystalline structures.by David R. Gandy.S.B

Emigdiano Blues: The California Indigenous Pigment Palette and an In Situ Analysis of an Exotic Colour

The Native inhabitants of South Central California produced rock art containing red, orange, black, white, green and blue colours using a range of mineral and organic materials. Many of these same colours were used on material culture and body painting. This paper focuses on a sub-group of the Chumash, called the Emigdiano, who produced an enigmatic blue colour used in the creation of rock art. Here, we focus on the blue pigment at the rock shelter site of Three Springs in the Wind Wolves Preserve in South Central California. The composition of blue pigments has previously been the focus of discussion with suggestions that they were produced either using European pigments taken from Spanish missions, or that azurite from a local quarry was the source. Previous experimental work had demonstrated that it was possible for the blue to be produced from locally available azurite. Here we present the in situ analyses of these enigmatic blue pigments using handheld X-ray Fluorescence (pXRF). Results from pXRF analysis of rock art, quarried azurite samples and experimental rock art reconstructions showed that the Emigdiano Blue at Three Springs were not azurite based and was composed of optical blue (a mixture of black and white or grey materials which mimic the appearance of blue). This paper discusses the surprising implications of the use, given the availability of a ‘true’ blue pigment, and the wider ontological importance of combining multiple colours to produce the effect of blue in a rock art panel

Importance subsampling for power system planning under multi-year demand and weather uncertainty

This paper introduces a generalised version of importance subsampling for time series reduction/aggregation in optimisation-based power system planning models. Recent studies indicate that reliably determining optimal electricity (investment) strategy under climate variability requires the consideration of multiple years of demand and weather data. However, solving planning models over long simulation lengths is typically computationally unfeasible, and established time series reduction approaches induce significant errors. The importance subsampling method reliably estimates long-term planning model outputs at greatly reduced computational cost, allowing the consideration of multi-decadal samples. The key innovation is a systematic identification and preservation of relevant extreme events in modeling subsamples. Simulation studies on generation and transmission expansion planning models illustrate the method’s enhanced performance over established "representative days" clustering approaches. The models, data and sample code are made available as open-source software

Importance subsampling: improving power system planning under climate-based uncertainty

Recent studies indicate that the effects of inter-annual climate-based variability in power system planning are significant and that long samples of demand & weather data (spanning multiple decades) should be considered. At the same time, modelling renewable generation such as solar and wind requires high temporal resolution to capture fluctuations in output levels. In many realistic power system models, using long samples at high temporal resolution is computationally unfeasible. This paper introduces a novel subsampling approach, referred to as importance subsampling, allowing the use of multiple decades of demand & weather data in power system planning models at reduced computational cost. The methodology can be applied in a wide class of optimisation based power system simulations. A test case is performed on a model of the United Kingdom created using the open-source modelling framework Calliope and 36 years of hourly demand and wind data. Standard data reduction approaches such as using individual years or clustering into representative days lead to significant errors in estimates of optimal system design. Furthermore, the resultant power systems lead to supply capacity shortages, raising questions of generation capacity adequacy. In contrast, importance subsampling leads to accurate estimates of optimal system design at greatly reduced computational cost, with resultant power systems able to meet demand across all 36 years of demand & weather scenarios

Examining Gradients in Novelty: Native and Non-native Fish Assemblages in Everglades Canals

Novel ecosystems emerge from alterations to historic abiotic regimes and contain new species combinations. Everglades canals offer an opportunity to understand the function of novel habitat for native and non-native fishes and how novel conditions in turn influence distribution, abundance and assembly patterns. I examined native and non-native fish assemblages collected across a gradient in novelty, defined by the loss of wetland connectivity and habitat complexity. As novelty increased, native species richness and abundance strongly declined, and the contribution of non-natives increased. Community structure vastly differed among canals and was strongly influenced by spatial factors and secondarily by hydrological factors. Natives and non-natives had opposing responses to key hydrologic and habitat parameters. This study represents the first comprehensive assessment of Everglades canal fishes, providing insight into the factors influencing native and non-native abundance and assembly patterns and contributing to our understanding of this novel but permanent habitat

High-Entropy Alloys for Advanced Nuclear Applications

The expanded compositional freedom afforded by high-entropy alloys (HEAs) represents a unique opportunity for the design of alloys for advanced nuclear applications, in particular for applications where current engineering alloys fall short. This review assesses the work done to date in the field of HEAs for nuclear applications, provides critical insight into the conclusions drawn, and highlights possibilities and challenges for future study. It is found that our understanding of the irradiation responses of HEAs remains in its infancy, and much work is needed in order for our knowledge of any single HEA system to match our understanding of conventional alloys such as austenitic steels. A number of studies have suggested that HEAs possess ‘special’ irradiation damage resistance, although some of the proposed mechanisms, such as those based on sluggish diffusion and lattice distortion, remain somewhat unconvincing (certainly in terms of being universally applicable to all HEAs). Nevertheless, there may be some mechanisms and effects that are uniquely different in HEAs when compared to more conventional alloys, such as the effect that their poor thermal conductivities have on the displacement cascade. Furthermore, the opportunity to tune the compositions of HEAs over a large range to optimise particular irradiation responses could be very powerful, even if the design process remains challenging

Including Aortic Valve Morphology in Computational Fluid Dynamics Simulations: Initial Findings and Application to Aortic Coarctation

Computational fluid dynamics (CFD) simulations quantifying thoracic aortic flow patterns have not included disturbances from the aortic valve (AoV). 80% of patients with aortic coarctation (CoA) have a bicuspid aortic valve (BAV) which may cause adverse flow patterns contributing to morbidity. Our objectives were to develop a method to account for the AoV in CFD simulations, and quantify its impact on local hemodynamics. The method developed facilitates segmentation of the AoV, spatiotemporal interpolation of segments, and anatomic positioning of segments at the CFD model inlet. The AoV was included in CFD model examples of a normal (tricuspid AoV) and a post-surgical CoA patient (BAV). Velocity, turbulent kinetic energy (TKE), time-averaged wall shear stress (TAWSS), and oscillatory shear index (OSI) results were compared to equivalent simulations using a plug inlet profile. The plug inlet greatly underestimated TKE for both examples. TAWSS differences extended throughout the thoracic aorta for the CoA BAV, but were limited to the arch for the normal example. OSI differences existed mainly in the ascending aorta for both cases. The impact of AoV can now be included with CFD simulations to identify regions of deleterious hemodynamics thereby advancing simulations of the thoracic aorta one step closer to reality

Efficient quantification of the impact of demand and weather uncertainty in power system models

This paper introduces a new approach to quantify the impact of forward propagated demand and weather uncertainty on power system planning and operation models. Recent studies indicate that such sampling uncertainty, originating from demand and weather time series inputs, should not be ignored. However, established uncertainty quantification approaches fail in this context due to the data and computing resources required for standard Monte Carlo analysis with disjoint samples. The method introduced here uses an m out of n bootstrap with shorter time series than the original, enhancing computational efficiency and avoiding the need for any additional data. It both quantifies output uncertainty and determines the sample length required for desired confidence levels. Simulations and validation exercises are performed on two capacity expansion planning models and one unit commitment and economic dispatch model. A diagnostic for the validity of estimated uncertainty bounds is discussed. The models, data and code are made available

Comparison of PM-HIP to Forged SA508 Pressure Vessel Steel Under High-Dose Neutron Irradiation

Powder metallurgy with hot isostatic pressing (PM-HIP) is an advanced manufacturing process that is envisioned to replace forging for heavy nuclear components, including the reactor pressure vessel (RPV). But PM-HIP products must at least demonstrate comparable irradiation tolerance than forgings in order to be qualified for nuclear applications. The objective of this study is to directly compare PM-HIP to forged SA508 Grade 3 Class 1 low-alloy RPV steel at two neutron irradiation conditions: ~0.5-1.0 displacements per atom (dpa) at ~270C and ~370C. PM-HIP SA508 experiences greater irradiation hardening and embrittlement (total elongation) than forged SA508. However, uniform elongation and approximate toughness are comparable across all irradiated materials, suggesting irradiated PM-HIP SA508 exhibits superior ductility at maximum load-bearing capacity. The irradiation hardening mechanism is linked to composition rather than fabrication method. Since PM-HIP SA508 has higher Mn and Ni concentration, it is more susceptible to irradiation-induced nucleation of Mn-Ni-Si-P (MNSP) nanoprecipitates and dislocation loops, which both contribute to hardening. Conversely, the forged material nucleates fewer MNSPs, causing dislocation loops to control irradiation hardening. These results show promise for the irradiation performance of PM-HIP SA508 and can motivate future nuclear code qualification of PM-HIP fabrication for RPVs