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At least 415 records · Page 23

HYBRID MANUFACTURING TECHNIQUE USING LARGE-SCALE ADDITIVE MANUFACTURING AND COMPRESSION MOLDING FOR HIGH PERFORMANCE COMPOSITES

Additive Manufacturing (AM) or 3-D printing has moved from small-scale prototypes to large-scale functional structures. With the introduction of large-scale 3D printers into the market a new industry has been born. For the first time, we are presenting the idea of preparing large-scale 3-D printed β-stage preforms to be used in traditional compression molding (CM) manufacturing technique to prepare final functional structures. Short carbon fiber (CF) reinforced material acrylonitrile butadiene Styrene i.e. ABS with 20% CF is used in present work. It is shown that highly aligned 3D printed short carbon fiber composite maintains its orientation after compression molding. A sandwich panel is prepared to show the capability to prepare complicated parts by integrating AM and CM. Interphase of the prepared dissimilar material is also studied using SEM. Samples prepared using AM-CM integration showed 11% and 79 % improvement in tensile strength and tensile modulus respectively compared to the traditional extrusion compression molding (ECM) process.

Kumar, Vipin↗

Surface modification of bamboo fiber with sodium hydroxide and graphene oxide in epoxy composites

Bamboo fibers (BFs) have high mechanical properties and are candidate reinforcement for epoxy matrix composites. However, to improve performance, good fiber-matrix interaction is required. In this work, unidirectional long BF reinforced epoxy composites at fiber volume content of 22%, 40%, and 50% were made by compression molding. The 40 v% untreated BF reinforced composites exhibited 107% and 439% increase for flexural strength and modulus, respectively, compared to neat epoxy. Sodium hydroxide (NaOH) treatment was used to modify the surface of the BFs, and then the NaOH modified BFs were coated with graphene oxide (GO). The 40 v% NaOH modified BF composites showed an improvement from 259.9 to 327.5 MPa for flexural strength and from 16.7 to 21.5 GPa for flexural modulus, compared to 40 v% untreated BF composites. Slight improvement in properties up to 334.6 MPa for flexural strength and up to 23.8 GPa for flexural modulus was achieved for composites made of 40 v% NaOH/GO modified BF. Surface modification of BF after the NaOH and NaOH/GO treatment was confirmed by X-ray photoelectron spectroscopy and by scanning electron microscopy, which showed differences on the fiber surface morphology and on the composite fracture surface. This BF surface modification approach with GO has potential to impart other properties beyond mechanical to produce multifunctional composite and lead to the use of sustainable plant fibers as alternatives to synthetic fibers.

36 MATERIALS SCIENCE↗

Material extrusion with integrated compression molding of NdFeB/SmFeN nylon bonded magnets using small- and large-scale pellet-based 3D-printers

High-density bonded rare-earth magnets are manufactured using pellet-fed additive manufacturing (AM)/material extrusion and an integrated additive manufacturing-compression molding (AM-CM) process. Neodymium iron boron – samarium iron nitride in polyamide 12 (NdFeB-SmFeN/PA12) of 93 % weight fraction (65 % volume fraction) are used for the study. The mechanical properties (tensile strength and modulus), magnetic properties (maximum energy density, coercivity, remanence) are reported. Manufacturing parameters such as layer height, barrel temperatures, screw speed and gantry feed rate are optimized to obtain the highest possible density of the magnets using a small-scale desktop material extrusion printer. Large scale integrated additive manufacturing-compression molding (AM-CM) is then utilized to increase the density of the magnets by reducing porosity defects common in the material extrusion process. The density of as-printed magnets was 5.2 g/cm 3 with a BH max value of 124.14 kJ/m 3 , tensile strength of 20 MPa and a modulus of 2 GPa. AM-CM increased the density of the compound by 5.5 % (5.49 g/cm 3 ). The reduction in porosity was confirmed using X-ray tomography (XCT). Improvement in mechanical strength of the material was also observed, with an increase in tensile strength of 25 % (25.09 MPa) and increase in tensile modulus of 275 % (5.49 GPa). Scanning electron microscopy showed increased particle-matrix adhesion with the integrated AM-CM process.

36 MATERIALS SCIENCE↗

Determination of single crystal elastic moduli of KTb3F10 by resonant ultrasound spectroscopy

KTb3F10 (KTF) has been developed in recent years as a candidate Faraday rotator material because of its cubic symmetry, high figures of merit, and low absorption coefficient. While considerable efforts have focused on crystal growth and optical properties, investigations of fundamental thermodynamic behavior of KTF have been limited. Here, we report elastic moduli C11, C12, and C44 of single crystalline KTF measured by resonant ultrasound spectroscopy from 280 K up to 300 K and the obtained temperature derivatives of each modulus. We additionally report the single crystal elastic moduli of the rare-earth garnet Y3Al5O12 (YAG), yielding results that agree well with the prior literature. We found C11=135.62 GPa, C12=58.11 GPa, and C44=44.81 GPa for KTF and C11=332.43 GPa, C12=109.58 GPa, and C44=114.81 GPa for YAG at room temperature. The present results have been compared with previous experimental and theoretical results and with common oxide and fluoride optical materials, revealing the relative softness of KTF. The low elastic moduli of KTF are, in turn, responsible for its low thermal conductivity and low Debye frequency compared to other laser host materials.

Balodhi, Ashiwini (ORCID:0000000290496382)↗

A Novel Technique for Distributed Measuring of Strain in the Vadose Zone

Characterizing water content and pressure changes in the vadose zone is important to understanding a variety of geologic processes, ranging from permeability, to evapotranspiration, and aquifer recharge. Changes in water content, or pressure, cause strain in the solid porous medium of the vadose zone, and it is possible that measuring those strains could be used a characterization tool. The Coherence-length-gated Microwave Photonics Interferometry (CMPI) technique measures strain at high resolution along many intervals defined by pairs of reflectors distributed along an optical fiber. This technique has recently been developed at Clemson University, and it has the spatial, and temporal resolution to characterize the strains that are expected to occur with hydrologic changes in the vadose zone. However, the technique has never been used to measure strain in porous media, so its capabilities remain uncertain. The objective of this thesis is to evaluate the ability of using CMPI to measure strain changes in the vadose zone. The research approach consists of conducting laboratory tests using a column filled with sand that was subjected to changes in water content and pressure. An optical fiber with CMPI reflectors was deployed in a high surface area ribbon and used to measure strain along the axis of the column. The column was made from 8-inch, Schedule 40 PVC pipe (75 cm tall, 20 cm inner diameter) and filled with medium-grained sand (K = 2.5x10-6 m/s, porosity = 0.28, Coefficient of Uniformity = 2, van Genuchten (n = 4.34 and  = 0.00039 m-1), Young’s Modulus = 18 – 47 MPa). Five pressure and four temperature sensors attached to probes inserted into the wall. The optical fiber includes five reflectors spaced 10 cm apart on the inside and outside of the column along the vertical axis. Strain measurements are made between pairs of reflectors. The reflectors are created in 250-micron-diameter acrylate-coated single mode Corning SMF28e+ optical fiber using a femtosecond laser. The optical fiber was laminated between two pieces of polyester film creating a large surface area to transfer strain from the porous media to the optical fiber. The experiments were conducted by filling the column from the bottom or infiltrating water from the top. The water was allowed to equilibrate to room temperature prior to each test in order to limit thermoelastic strain. Five injection tests with a rate of 250 ml/min and three infiltration tests at varying rates were conducted, and the results show patterns of strain and pressure are generally similar. Hydrologic conditions define three zones based on the pressure magnitude and distribution. 1.) Ambient Zone where the pressure heads are quasi-static and the pressure gradient is roughly unity (head gradient of zero). This is the uppermost zone and is characterized by negative pressures. 2.) Transition Zone where the pressures increase from ambient to zero, are changing relatively rapidly and the pressure gradient is relatively steep (pressure head gradients of 2). The Transition zone is 10 to 15 cm thick. 3.) Positive Pressure Zone where the pressure is positive, the rate of change is slower than in the transition zone and the gradient is flatter (pressure head gradient 1.1 to 1.2). This is the lowest zone in the column. Injection of water causes the pressure to increase and the three zones to move upward. The Transition zone moves at a rate of approximately 0.0002 m/s +/- .00005, according to analyses of pressure profiles. This is the same as the average velocity of the water calculated as volumetric flux/effective porosity =5.4x10-5 m/s/0.28. Strain signals in the range of 10s  were observed with a noise level of generally less than 0.1  (signal to noise ratio of greater than 100) during injection and drainage. The spatial and temporal distributions of strain caused by injection depend on the location of the moving pressure zones. The locations of the different pressure zones were determined from pressure profiles at different times and these data were transferred to strain time series. This showed that strain in the Ambient pressure zone is either unchanged or slightly compressive, whereas strain in Transition zone is tensile and roughly proportional to the pressure change, and strain ranges from tensile to compressive in the Positive Pressure zone. In general, the strain is variable at the top of the Positive Pressure zone, but it appears to be consistently tensile lower in the zone. The spatial distribution of strain causes three distinct stages in the strain times series measured between pairs of CMPI reflectors. The strain is unchanged or slightly compressive during Stage 1, it increases (positive strain is tensile) approximately linearly at a rate of 0.02 to 0.03 μ/s during the Stage 2, and then flattens out in Stage 3. The strain increases again during Stage 4 of the time series. The pressure also changes in stages. It is unchanged during Stage 1 and then increases relatively rapidly at a rate of between 4 and 10 Pa/s during Stage 2 and continues to increase during Stages 3 and 4, but at a rate slightly slower than during Stage 2 (from 2.5 to 3.5 Pa/s). The rates of pressure and strain change are consistent with basic analyses. The rate of pressurization is similar to the calculated velocity of flow in the saturated zone, and this is similar to the measured velocity of the strain increase. The ratio of the pressurization rate and strain rate during Stage 2 (2.5 (Pa/s) /0.03 (μ/s)) is 80 MPa, which is approximately equal to the upper range expected considering the uniaxial compression and the Young’s Modulus of the sand. An interesting effect occurs when the upper surface of the sand becomes saturated. Significant compression (several 10s of ) occurs as the pressure and saturation increase at the upper surface. Compression occurs throughout the column, but the effect is greatest at the top of the column. The rate of compression is fastest slightly before ponding occurs, but it slows markedly and nearly stops when water starts to accumulate at the surface (ponding). This effect reverses when the surface of the sand is drained, resulting in tension throughout the column. The compression caused by this effect can be as large or larger than the tensile strain that accumulated during filling. This effect was unexpected because increasing pressure is normally associated with tensile strain. Nevertheless, this effect was observed consistently in all tests where the pressure changes at the upper surface, including tests where water was injected from below or infiltrated from above. This effect behaves as if the pore pressure at the upper surface of the sand exerts a normal force on the boundary (increasing pore pressure exerts a downward compression on the boundary). The results of these laboratory experiments indicate that CMPI can measure strain caused by fluid pressure changes in the vadose zone with a signal to noise ratio of 100 or more. Injection and drainage cause a strain signal that is complex, but repeatable. The magnitudes of the strain signal are consistent with magnitudes that are expected based on poroelastic calculations using independently measured properties of the sand. These results indicate that the CMPI technique with an optical fiber laminated in a polyester ribbon generates data that represent the strain distribution during hydrologic processes of imbibition and drainage in variably saturated sand. This suggests that distributed strain measurements using CMPI could be a viable approach for evaluating processes in the vadose zone, laying the groundwork for future field implementation.

47 OTHER INSTRUMENTATION↗

Upcycling Polynorbornene Derivatives into Chemically Recyclable Multiblock Linear and Thermoset Plastics

Synthetic polymers have found widespread use, but their ineffective end-of-life treatment is causing a significant environmental and human health crisis. Here, we demonstrate the upcycling of polynorbornene derivatives (pNBEs) through their deconstruction into distinct oligomeric buildings blocks that can be repolymerized into chemically recyclable pNBEs-like multiblock polymers via dehydrogenative polymerization. The resulting materials exhibit diverse mechanical properties, while integrating high melting temperatures (T m as high as 133 °C). Notably, this method could also enable the selective deconstruction of permanently cross-linked polydicyclopentadiene (pDCPD) thermosets into telechelic-OH functionalized oligomers, overcoming the significant challenges posed by their robust network structure in recycling and degradation. The resulting pDCPD oligomers can subsequently be repolymerized with macrodiols to create multiblock thermosets with tunable mechanical properties, including Young's modulus and tensile elongation. After use, upcycled plastics could be effectively deconstructed back to the oligomers for recovery and repolymerization. Overall, this work establishes an approach that can be utilized to upcycle pNBEs into previously inaccessible multiblock thermosets and thermoplastics with full recyclability, and may be generalizable to a range of polymers to shift their end-of-life waste disposal toward sustainable recovery and reuse.

36 MATERIALS SCIENCE↗

Microscopic Origins of the Nonlinear Behavior of Particle-Filled Rubber Probed with Dynamic Strain XPCS

The underlying microscopic response of filler networks in reinforced rubber to dynamic strain is not well understood due to the experimental difficulty of directly measuring filler network behavior in samples undergoing dynamic strain. This difficulty can be overcome with in situ X-ray photon correlation spectroscopy (XPCS) measurements. The contrast between the silica filler and the rubber matrix for X-ray scattering allows us to isolate the filler network behavior from the overall response of the rubber. This in situ XPCS technique probes the microscopic breakdown and reforming of the filler network structure, which are responsible for the nonlinear dependence of modulus on strain, known in the rubber science community as the Payne effect. These microscopic changes in the filler network structure have consequences for the macroscopic material performance, especially for the fuel efficiency of tire tread compounds. In this work, we elucidate the behavior with in situ dynamic strain XPCS experiments on industrially relevant, vulcanized rubbers filled (13 vol %) with novel air-milled silica of ultrahigh-surface area (UHSA) (250 m 2 /g). The addition of a silane coupling agent to rubber containing this silica causes an unexpected and counterintuitive increase in the Payne effect and decrease in energy dissipation. For this rubber, we observe a nearly two-fold enhancement of the storage modulus and virtually equivalent loss tangent compared to a rubber containing a coupling agent and conventional silica. Interpretation of our in situ XPCS results simultaneously with interpretation of traditional dynamic mechanical analysis (DMA) strain sweep experiments reveals that the debonding or yielding of bridged bound rubber layers is key to understanding the behavior of rubber formulations containing the silane coupling agent and high-surface area silica. These results demonstrate that the combination of XPCS and DMA is a powerful method for unraveling the microscale filler response to strain which dictates the dynamic mechanical properties of reinforced soft matter composites. With this combination of techniques, we have elucidated the great promise of UHSA silica when used in concert with a silane coupling agent in filled rubber. Such composites simultaneously exhibit large moduli and low hysteresis under dynamic strain.

36 MATERIALS SCIENCE↗

Microbial Curing of Cement for Energy Applications

Rutgers University, Lawrence Livermore National Laboratory, and the University of Arizona executed this program over 36 months with a 4-Task Program: (M1)-Microbial Engineering (M2)-Microstructure Modelling, (M3) Cement and Concrete Formulation, (M4)-Techno-economic analysis (TEA) and lifecycle assessment (LCA). This program developed a new carbonate cement concrete manufacturing process called microbial curing (MBC). MBC utilizes in-situ microbial production of CO 2 that dissolves into pore-bound water to carbonate a cementitious material creating a bonding matrix of CaCO 3 and SiO 2 that hardens and densifies the material. This is the first work of this type where calcium silicate was used in microbial studies. All other work reported in the literature always used a soluble form of calcium. This final report describes the work done in the final quarter, the best procedures and results, and the final techno-economic and lifecycle analyses. This quarter, we cast and cured twenty-five (4”x8”) cylinder samples. The compressive strength, split tensile, Young’s modulus, chloride permeability, and creep measurements were performed. These measurements demonstrated that MBC of calcium silicate concrete exhibits scaling problems due to the escape of ammonia gas, a product of the microbial reaction to generate CO 2 . As curing proceeds, the ability for the gas to escape from within the cylinder is restricted by the outer cylindrical portions densifying, making the outer portion highly impermeable to gas flow. In contrast, the small samples cured are uniformly cured, forming materials whose mechanical properties are 7x better than the large samples. This problem needs to be solved before this technology can be commercialized. The techno-economic and lifecycle analyses indicate that the technology developed in this program exhibits a significant opportunity to reduce the cost of cement and CO 2 emissions associated with concrete, provided the curing issue associated with larger samples can be addressed.

36 MATERIALS SCIENCE↗

FFT-based model for irradiated aggregate microstructures in concrete

The concrete biological shield of light water reactors is exposed to neutron and gamma irradiation throughout its lifetime, which results in the long-term degradation of the concrete’s mechanical properties. Under neutron irradiation, the concrete’s aggregates are subjected to radiation-induced volumetric expansion (RIVE), which strongly depends on the mineral content of the aggregate and exhibits the largest expansion in silicate-bearing minerals. In this work, the authors used the fast Fourier transform-based code Microstructure-Oriented Scientific Analysis of Irradiated Concrete (MOSAIC) in 2D to model the expansion of five different aggregates provided by the Japan Concrete Aging Management Program (JCAMP). Comparable rock specimens were irradiated at the JEEP-II test reactor. The model uses realistic aggregate microstructure reconstruction based on high-resolution characterization images. The model accounts for anisotropic RIVE, thermal expansion, and the associated initiation and propagation of damage. The RIVE models are calibrated based on expansion data in the literature. The authors assume that damage occurs exclusively at interfaces between the particles that compose an aggregate and that these interfaces also exhibit swelling. Using a micromechanical model, the evolution of Young’s modulus with RIVE is calculated for each aggregate and compared with Russian irradiation data. The modeled linear expansion agrees well with the experimentally measured expansion. Furthermore, the model also predicts that anisotropic RIVE and thermal expansion result in an earlier onset of damage with neutron fluence than in the isotropic case.

36 MATERIALS SCIENCE↗

Surface-modified and oven-dried microfibrillated cellulose reinforced biocomposites: Cellulose network enabled high performance

Microfibrillated cellulose (MFC) is widely used as a reinforcement filler for biocomposites due to its unique properties. However, the challenge of drying MFC and the incompatibility between nanocellulose and polymer matrix still limits the mechanical performance of MFC-reinforced biocomposites. In this study, we used a water-based transesterification reaction to functionalize MFC and explored the capability of oven-dried MFC as a reinforcement filler for polylactic acid (PLA). Remarkably, this oven-dried, vinyl laurate–modified MFC improved the tensile strength by 38 % and Young’s modulus by 71 % compared with neat PLA. Our results suggested improved compatibility and dispersion of the fibrils in PLA after modification. This study demonstrated that scalable water-based surface modification and subsequent straightforward oven drying could be a facile method for effectively drying cellulose nanomaterials. We find that the method helps significantly disperse fibrils in polymers and enhances the mechanical properties of microfibrillar cellulose-reinforced biocomposites.

36 MATERIALS SCIENCE↗

Rheological and pumping behaviour of 3D printable cementitious materials with varying aggregate content

3D printing with cementitious materials is an emerging technology and provides an active area of research. Despite this, there are only limited studies that examine the pumping behaviour of high yield stress fluids such as printable concrete. We present a study on the rheological behaviour of 3D printable cementitious materials with different aggregate-to-binder ratios (a/b) and analyse the pumping and printing characteristics with the measured rheological parameters. We observed that an increase in a/b resulted in a significant increase of plastic viscosity, and a nominal increase in yield stress and storage modulus. The variation in plastic viscosity and yield stress with increasing aggregate content was analysed with the Krieger-Dougherty and Chateau-Ovarlez-Trung model, respectively. Also, the rheological properties of the paste rich lubrication layer during pumping were determined with the help of a tribometer. The yield stress and viscous constant of the lubrication layer increase with the increase in a/b. The pumping pressure predictions were carried out by a suitable theoretical model by considering appropriate flow conditions for different mixtures. The variation in critical height of printed elements with an increase in a/b was correlated with the observed rheological parameters.

36 MATERIALS SCIENCE↗

A theoretical study of solid solution strengthening in the refractory medium entropy alloy Nb 45 Ta 25 Ti 15 Hf 15

The refractory medium-entropy alloy (RMEA) Nb 45 Ta 25 Ti 15 Hf 15 exhibits exceptional tensile ductility and fracture toughness at ambient temperature, but its engineering applications are limited by a lack of high temperature strength. Using a machine-learning interatomic potential (MLIP) with near-density functional theory (DFT) accuracy, we conducted molecular dynamics (MD) and statics simulations of the behavior of dislocations with both screw and edge characters. We also analyze experimentally measured yield strengths using the Rao-Suzuki model and the Maresca-Curtin model modified to include a temperature-dependent shear modulus and a bulk modulus-dependent misfit volume, thereby uncovering the mechanisms underlying the yielding of this RMEA. Compared with the published experimental yield strength, the models parameterized by the MLIP effectively reproduce the experimental results over a wide temperature range. The models and MD simulations indicate that yielding is governed by screw dislocations, with dipole dragging as the dominant mechanism. In MD simulations, we observed a potential softening mechanism not considered by the Rao-Suzuki screw model: slow migration of interstitial jogs along the dislocation core, which could lead to the annihilation of vacancy and interstitial jog pairs by their combination.

BCC complex concentrated alloys↗

Synthesis of High-Performance Lignin-Based Inverse Thermoplastic Vulcanizates with Tailored Morphology and Properties

In this work, we report synthesis of a high-strength renewable phenolic composition with linear large deformation strain without a thermoplastic-like yielding while retaining thermal processability. Small molecule carboxylic acid derivatives with varying molecular architectures act as esterifying crosslinkers in an equal mass mixture of lignin and acrylonitrile–butadiene copolymers in a highly scalable, solvent-free process. These “inverse thermoplastic vulcanizates” (iTPVs)—unique in their approach of crosslinking the rigid lignin phase rather than the soft phase—exhibit ordered self-assembly, tunable nanoscale morphology, and processability. The first of its kind iTPV compositions exhibit engineering stress–strain curves with two- to sixfold linear extensibility, a twofold rise in strength, and an order of magnitude enhanced modulus compared to a simple lignin-rubber blend. Viscoelastic properties correlate well with crosslinker architecture and the resulting morphology, allowing competing properties of toughness and stiffness to be tuned. This research finds a path for identifying the potential of lignin as a sustainable feedstock.

36 MATERIALS SCIENCE↗

Additive Manufacturing with Cellulose-Based Composites: Materials, Modeling, and Applications

Recent advances in large-scale additive manufacturing (AM) with polymer-based composites have enabled efficient production of high-performance materials. Cellulose nanomaterials (CNMs) have emerged as bio-based feedstocks due to their exceptional strength and sustainability. However, challenges such as hornification and poor dispersion in polymer matrices still limit large-scale CNM–polymer composite manufacturing, requiring novel strategies. Here, this review outlines an approach starting with atomic-level simulations to link molecular composition to key parameters like bulk density, viscosity, and modulus. These simulations provide data for finite element analysis (FEA), which informs large-scale experiments and reduces the need for extensive trials. The strategy explores how atomic interactions impact the morphology, adhesion, and mechanical properties of CNM-based composites in AM processes. The review also discusses current developments in AM, along with predictions of mechanical and thermal properties for structural applications, packaging, flexible electronics, and hydrogel scaffolds. By integrating experimental findings with molecular dynamics (MD) simulations and finite element modeling (FEM), valuable insights for material design, process optimization, and performance enhancement in CNM-based AM are provided to address ongoing challenges.

36 MATERIALS SCIENCE↗

Mechanical Properties of Irradiated U-10 wt. %Mo Alloy Degraded by Porosity Development

In this study, a plate-type nuclear fuel consisting of a solid monolithic foil of U-10 wt. %Mo is under development for use in the United States' high-performance research reactors. In support of developing this fuel, the fuel has been fabricated for the first time by a commercial fuel vendor and subsequently irradiated in a test reactor. This provides an opportunity to evaluate postirradiation mechanical properties of the commercially fabricated fuel. Four-point bend testing was conducted on the irradiated U-10Mo samples to generate the fuel material properties, including the modulus of elasticity and the bending strength. Although the material behaves in a brittle manner due to the accumulated porosity, a general trend of strength and modulus reduction was found as fission density increases. The data produced was evaluated using both Weibull statistics and a modulus degradation model with recommendations provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Elastic moduli of hexagonal diamond and cubic diamond formed under shock compression

The relative stiffnesses and strengths of hexagonal diamond and cubic diamond constitute long standing unresolved issues, because relevant experimental results are lacking. Laser interferometry was used to experimentally determine the longitudinal sound speeds and moduli in hexagonal diamond and cubic diamond formed during the shock compression of graphite. The hexagonal diamond longitudinal moduli are significantly larger than the cubic diamond longitudinal moduli, and even exceed averaged cubic diamond single crystal values. Here, the measured hexagonal diamond longitudinal moduli, combined with high-pressure bulk moduli for cubic diamond single crystals, show that shock-formed hexagonal diamond shear moduli are larger than the shear moduli for cubic diamond single crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Bio-treatment of poplar via amino acid for interface control in biocomposites

Advanced biocomposites reinforced by abundant biomass-derived fillers can add a revenue stream to enhance the economic viability of biofuel production chains and the energy efficiency of the composite industry. However, the low stiffness of biopolymers limits their use in structural applications. Poplar fibers (mesh size: <180 μm, Populus spp.), an abundant waste from the wood industry, were used as bio-filler to fabricate high-performance biocomposites based on polylactic acid (PLA), in which the poplar fibers were modified by an amino acid (l-lysine). As a benefit of the amino acid treatment, the tensile Young's moduli of the lysine/poplar/PLA composites increased by up to 68% with the addition of a small amount of lysine, compared with neat PLA. At the same time, the tensile strength, failure strain, and Young's modulus of the poplar/PLA composites all increased after adding only 0.1 wt % of lysine. It has been observed that the lysine content has a significant effect on the decomposition temperature, complex viscosity, storage modulus, crystallization temperature, and crystallinity of composites. The fracture surfaces of the composites with an optimum lysine content had fewer voids and were more compact compared with composites without any lysine. The pores on the surfaces of poplar fibers became more available for the penetration of PLA molecules as a result of lysine addition. Finally, this study presents a facile method for reinforcing biocomposites with extremely low-cost and environmentally friendly biofillers.

59 BASIC BIOLOGICAL SCIENCES↗

LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP

Here, we introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMMPS/VASP simulations. An overview of the program structure is provided. The current version contains modules to calculate elastic and mechanical properties such as lattice constant, cohesive energy, cold curve, elastic constants, bulk and shear modulus, volume conserving/non-conserving deformation path, vacancy/interstitial formation energy, surface energy, stacking fault energy, melting point, radial distribution function, and thermal expansion. These functionalities are demonstrated for different interatomic potentials and DFT calculations in Al.

36 MATERIALS SCIENCE↗