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DOE OSTI2024

Mechanical Properties of a Solvated Biomolecule: RGD (1FUV) Peptide

The mechanical properties of proteins/peptides play an essential role in their functionalities and implications, as well as their structure and dynamic properties. Understanding mechanical properties is pivotal to our knowledge of protein folding and the molecular basis of diverse cellular processes. Herein, we present a computational approach using ab initio quantum mechanical calculations to determine the mechanical properties—such as bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio—of a solvated Arg-Gly-Asp (RGD) peptide model. Since this peptide serves as the RGD-directed integrin recognition site and may participate in cellular adhesion, it is considered a promising small peptide for medicinal applications. This successful approach paves the way for investigating larger and more complex biomolecules.

Biochemistry & Molecular Biology↗

DOE OSTI2020

A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young’s modulus

The multicomponent Ti alloys, specifically the -phase, have experienced a strong growth over the last decades, due to their outstanding properties of ultra-high strength and low Young’s modulus. These properties play a significant role in many aerospace and biomedical applications. Selection and optimization of multicomponent alloys is challenging due to the vast chemical and compositional space. Here we investigate the use of machine learning techniques informed by density functional calculations to guide the selection of Nb- and Zr-based Ti binary alloys. From the cubic structures obtained from high throughput calculations and literature, we identify several structures with Young’s moduli below 40 GPa. The multivariant decision tree methods provide efficient surrogate models to identify structure variables have high influences on the energetic stability and Young’s modulus. Furthermore, we implement a workflow of incorporating DFT provided results and machine learning method to explore the chemical and composition space of other binary and multicomponent alloys, to eventually accelerate the material design via taking advantages of identified key variables.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Measurement of Young's modulus variation with layer pair and interplanar spacing in gold–nickel nanolaminates using nanoindentation and the tapping mode

The features of grain size and interface separation strengthen the mechanical behavior of metallic nanolaminates. In addition, the presence of interlayer lattice strains can lead to a superlattice structure within the nanolaminate. The superlattice affects intrinsic properties of technological interest including electronic, magnetic, and elastic. The complex elastic and plastic behaviors of gold–nickel nanolaminate superlattice coatings as studied using nanoindentation are revisited with the tapping mode of a force microscope. Young's modulus is determined with nanoindentation during the initial elastic unloading after plastic deformation at depths up to one-fifth the coating thickness. The tapping mode provides a measurement during the initial elastic deformation at depths of only a few nanometers. The tapping mode utilizes the shift in the resonant frequency of the probe-cantilever system as contact is made with the sample surface. Both of these nanoprobe test methods produce results for measurements conducted with loading normal to the surface plane. A softening in the Young's modulus of gold–nickel nanolaminate coatings occurs for samples with layer pair spacing between 1 and 9 nm. The magnitude of softening corresponds with a progressive increase in the tensile state as measured with the change of interplanar spacing along the growth direction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Nanoscale Polarization-Dependent Young’s Modulus of Ferroelectric BaTiO 3 Single Crystals

Flexoelectric fields produced by strong strain gradients at the nanoscale couple to ferroelectric polarization, promoting changes in the mechanical properties of ferroelectric materials as a function of the direction of the ferroelectric polarization. In this work, we calculate the asymmetry in the Young’s modulus found in oppositely polarized out-of-plane domains of BaTiO 3 single crystals by means of contact resonance AFM, and we evaluate its impact on the electromechanical response as measured by piezoresponse force microscopy, both using band excitation modes. Furthermore, we analyze the electromechanical response of the different BaTiO 3 domains using k-means to build up their mean elastic and electromechanical features and quantify the flexoelectrically induced modulation of the Young’s modulus. Finally, we discuss the use of contact Kelvin probe force microscope measurements to decouple electrostatic artifacts from purely piezoelectric ones when flexoelectric coupling appears.

BaTiO 3 single crystals↗

NASA NTRS1972

Method for measuring static Young's modulus of tungsten to 1900 K

An instrument system was developed and tested to measure static Young's modulus of elasticity of refractory metals in tension at temperatures to 1900 K. The extensometer uses capacitance displacement sensors for measuring total elongation of a specimen and incorporates a unique high-resolution remote zero-adjusting mechanism. Details of a method for calibrating capacitance displacement sensors at temperatures to 800 K are included. The system was built to adapt to a vacuum furnace on a tensile machine and was tested on unalloyed tungsten rod specimens. The test results show that the system can measure the modulus of tungsten to 1900 K to within a precision of + or - 5 percent. The uncertainty of the measurement is estimated to be of the same order as the precision.

Harrigill, W. T., Jr.↗

DOE OSTI2021

Machine learning assisted prediction of the Young’s modulus of compositionally complex alloys

We identify compositionally complex alloys (CCAs) that offer exceptional mechanical properties for elevated temperature applications by employing machine learning (ML) in conjunction with rapid synthesis and testing of alloys for validation to accelerate alloy design. The advantages of this approach are scalability, rapidity, and reasonably accurate predictions. ML tools were implemented to predict Young’s modulus of refractory-based CCAs by employing different ML models. Our results, in conjunction with experimental validation, suggest that average valence electron concentration, the difference in atomic radius, a geometrical parameter λ and melting temperature of the alloys are the key features that determine the Young’s modulus of CCAs and refractory-based CCAs. The Gradient Boosting model provided the best predictive capabilities (mean absolute error of 6.15 GPa) among the models studied. Our approach integrates high-quality validation data from experiments, literature data for training machine-learning models, and feature selection based on physical insights. It opens a new avenue to optimize the desired materials property for different engineering applications.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Calculations of structural, elastic, electronic, magnetic and phonon properties of FeNiMnAl by the first principles

The electronic, elastic and dynamical properties of the quaternary alloy FeNiMnAl have been investigated using a pseudopotential plane wave method within the generalized gradient approximation (GGA). We determined the lattice parameters and the bulk modulus B. In addition, the elastic properties such as elastic constans (C{sub 11}, C{sub 12} and C{sub 44}), the shear modulus G, the young modulus E, the poisson's ratio σ and the B/G ratio are also given. The FeNiMnAl Heusler alloy exhibit a ferromagnetic half-metallic behavior with the total magnetic moment of 4.02 μ{sub B}. The phonon dispersion of FeNiMnAl has been performed using the density functional theory and the direct method with 2×2×2 supercell.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba{sub 2}NiMoO{sub 6} Material

We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba{sub 2}NiMoO{sub 6} double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C{sub 11}, C{sub 12} and C{sub 44}), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior C{sub V} ≈ C{sub P} was found at temperatures below T = 400 K, with Dulong–Petit limit values, which is higher than those, reported for simple perovskites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Young’s modulus of V 3 O 5 thin films

Vanadium oxide V 3 O 5 exhibits an insulator-to-metal transition (IMT) near 430 K, which is the highest value for all vanadium oxides exhibiting IMTs. This makes it interesting for advanced electronic applications. However, the properties of V 3 O 5 have been little studied, and, in particular, there are no reports of experimentally determined mechanical properties. In this work, Young’s modulus of sputter-deposited V 3 O 5 thin films has been determined by measuring the fundamental resonant frequency of V 3 O 5 -coated silicon microcantilevers using a laser beam deflection technique. After deposition, the films were characterized by x-ray diffraction, resistivity measurements, and atomic force microscopy. The value of Young’s modulus experimentally determined for V 3 O 5 was 198 ± 14 GPa, which is slightly lower than the computationally derived values for bulk crystal V 3 O 5 .

36 MATERIALS SCIENCE↗

DOE OSTI2015

High frequency acoustic microscopy for the determination of porosity and Young's modulus in high burnup uranium dioxide nuclear fuel

During irradiation UO{sub 2} nuclear fuel experiences the development of a non-uniform distribution of porosity which contributes to establish varying mechanical properties along the radius of the pellet. Radial variations of the porosity and of elastic properties in high burnup UO{sub 2} pellet can be investigated via high frequency acoustic microscopy. Ultrasound waves are generated by a piezoelectric transducer and focused on the sample, after having travelled through a coupling liquid. The elastic properties of the material are related to the velocity of the generated Rayleigh surface wave (VR). A 67 MWd/kgU UO{sub 2} pellet was characterized using the acoustic microscope installed in the hot cells of the Institute of Transuranium Elements: 90 MHz frequency was applied, methanol was used as coupling liquid and VR was measured at different radial positions. By comparing the porosity values obtained via acoustic microscopy with those determined using ceramographic image analysis a good agreement was found, especially in the areas close to the centre. In addition Young's modulus was calculated and its radial profile was correlated to the corresponding burnup profile. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Pressure and temperature induced elastic properties of rare earth chalcogenides

The pressure and temperature dependent mechanical properties as Young modulus, Thermal expansion coefficient of rare earth REX (RE = La, Pr, Eu; X = O, S, Se, and Te) chalcogenides are studied. The rare earth chalcogenides showed a structural phase transition (B1–B2). Pressure dependence of Young modulus discerns an increase in pressure inferring the hardening or stiffening of the lattice as a consequence of bond compression and bond strengthening. Suppressed Young modulus as functions of temperature infers the weakening of the lattice results in bond weakening in REX. Thermal expansion coefficient demonstrates that REX (RE = La, Pr, Eu; X = O, S, Se, and Te) chalcogenides is mechanically stiffened, and thermally softened on applied pressure and temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1990

Measurements of dynamic Young's modulus in short specimens with the PUCOT

The piezoelectric ultrasonic composite oscillator technique (PUCOT) was used at frequencies in the range 40 to 150 kHz to measure dynamic Young's modulus for short-length single crystals of copper at temperatures in the range 25 to 650 C and for polycrystalline copper at room temperature. Corrections to the modulus for variations in length/diameter resulted in no loss of precision due to wave velocity dispersion.

Wickstrom, S. N.↗

DOE OSTI2018

Young's modulus evaluation of high burnup structure in UO 2 with nanometer resolution

The mechanical properties of a well-characterized irradiated light water reactor fuel pin with an average burnup of 72 MWd/kgU were investigated by utilizing nano-indentation technique. Young's modulus and hardness are reported as functions of radial positions covering from mid radial position in the urania pellet to high burnup structure, fuel-cladding chemical interaction zone and zirconium-based cladding. Here, by probing microstructure of the high burnup zone, the mechanical properties of sub-grains and the interaction between them were examined at the nanometer scale. Force-displacement curves from each of these individual sub-grains suggest they resemble single crystal UO 2 . However, these restructured grains are weakly bonded to their neighbors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Influence of three-dimensional nanoparticle branching on the Young’s modulus of nanocomposites: Effect of interface orientation

Significance Currently, the effect of branching of nanoparticles tens of nanometers in size on the mechanical properties of structural composites is not well understood due to the limited availability of branched nanoscale fillers. We report that branched nanofillers have the potential for optimization of nanocomposite Young’s modulus over their linear counterparts. Lattice spring model simulations reveal that the mechanism for this improvement involves the ability of branched nanoparticles to optimize the ratio of both filler and stiff interfacial bonds aligned with the tensile axis, as opposed to linear nanoparticles, which optimize only the filler bond orientation when parallel to the stretching axis. We believe this information could inform the design of nanocomposites with optimized mechanical properties for a variety of structural applications.

Raja, Shilpa N.↗

DOE OSTI2015

Three-point bending analysis of doubly clamped silicon nanowire beams; Young's modulus, initial stress, and crystal orientation

A non-linear model is introduced describing the force-deflection relation of doubly clamped beams, including initial stress. Several approximations for the exact model are developed and compared, revealing the importance of considering the initial stress during 3-point bending measurements analysis. A novel approximation is found to be better than others, and both the exact model and this approximation are in perfect agreement with finite element simulations. A brief experimental example of silicon nanowires is presented in which the Young's modulus, the initial stress, and the crystallographic growth orientation are extracted by 3-point bending analysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2003

Method for in-situ nondestructive measurement of Young's modulus of plate structures

A method for determining stiffness of a composite laminate plate entails disposing a device for generating an acoustical pulse against a surface of the plate and disposing a detecting device against the same surface spaced a known distance from the pulse-generating device, and using the pulse-generating device to emit a pulse so as to create an extensional wave in the plate. The detecting device is used to determine a time of flight of the wave over the known distance, and the wave velocity is calculated. A Young's modulus of the plate is determined based on the wave velocity. Methods for both anisotropic and quasi-isotropic laminates are disclosed.

Huang, Jerry Qixin↗

NASA NTRS2005

Apparatus for in-situ nondestructive measurement of Young's modulus of plate structures

A method and apparatus for determining stiffness of a plate-like structure including a monolithic or composite laminate plate entails disposing a device for generating an acoustical pulse against a surface of the plate and disposing a detecting device against the same surface spaced a known distance from the pulse-generating device, and using the pulse-generating device to emit a pulse so as to create an extensional wave in the plate. The detecting device is used to determine a time of flight of the wave over the known distance, and the wave velocity is calculated. A Young's modulus of the plate is determined by a processor based on the wave velocity. Methods and apparatus for evaluating both isotropic plates and anisotropic laminates are disclosed.

Huang, Jerry Qixin↗

DOE OSTI2015

In-situ investigation of stress-induced martensitic transformation in Ti–Nb binary alloys with low Young's modulus [In-situ high-energy X-ray diffraction investigation on stress-induced martensitic transformation in Ti-Nb binary alloys]

Microstructure evolution, mechanical behaviors of cold rolled Ti-Nb alloys with different Nb contents subjected to different heat treatments were investigated. Here, optical microstructure and phase compositions of Ti-Nb alloys were characterized using optical microscopy and X-ray diffractometre, while mechanical behaviors of Ti-Nb alloys were examined by using tension tests. Stress-induced martensitic transformation in a Ti-30. at%Nb binary alloy was in-situ explored by synchrotron-based high-energy X-ray diffraction (HE-XRD). The results obtained suggested that mechanical behavior of Ti-Nb alloys, especially Young's modulus was directly dependent on chemical compositions and heat treatment process. According to the results of HE-XRD, α"-V1 martensite generated prior to the formation of α"-V2 during loading and a partial reversible transformation from α"-V1 to β phase was detected while α"-V2 tranformed to β completely during unloading.

36 MATERIALS SCIENCE↗