Elastic and Thermal Properties of Silicon Compounds from First-Principles Calculations

2016 ◽  
Vol 71 (7) ◽  
pp. 657-664 ◽  
Author(s):  
Haijun Hou ◽  
H.J. Zhu ◽  
W.H. Cheng ◽  
L.H. Xie
Keyword(s):  
Young’S Modulus ◽  
Elastic Properties ◽  
First Principles ◽  
Young's Modulus ◽  
Three Dimensional ◽  
Formation Enthalpy ◽  
Debye Model ◽  
Silicon Compounds ◽  
Calculated Equilibrium ◽  
Good Agreement

AbstractThe structural and elastic properties of V-Si (V3Si, VSi2, V5Si3, and V6Si5) compounds are studied by using first-principles method. The calculated equilibrium lattice parameters and formation enthalpy are in good agreement with the available experimental data and other theoretical results. The calculated results indicate that the V-Si compounds are mechanically stable. Elastic properties including bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio are also obtained. The elastic anisotropies of V-Si compounds are investigated via the three-dimensional (3D) figures of directional dependences of reciprocals of Young’s modulus. Finally, based on the quasi-harmonic Debye model, the internal energy, Helmholtz free energy, entropy, heat capacity, thermal expansion coefficient, Grüneisen parameter, and Debye temperature of V-Si compounds have been calculated.

Random Bulk Properties of Heterogeneous Rectangular Blocks With Lognormal Young's Modulus: Effective Moduli

2015 ◽  
Vol 82 (1) ◽  
Author(s):  
Leon S. Dimas ◽  
Daniele Veneziano ◽  
Tristan Giesa ◽  
Markus J. Buehler
Keyword(s):  
Young’S Modulus ◽  
Elastic Properties ◽  
Young's Modulus ◽  
Three Dimensional ◽  
Heterogeneous Materials ◽  
Effective Elastic Properties ◽  
Specific Effects ◽  
Spatial Fluctuations ◽  
2D And 3D ◽  
Good Agreement

We investigate the effective elastic properties of disordered heterogeneous materials whose Young's modulus varies spatially as a lognormal random field. For one-, two-, and three-dimensional (1D, 2D, and 3D) rectangular blocks, we decompose the spatial fluctuations of the Young's log-modulus F=lnE into first- and higher-order terms and find the joint distribution of the effective elastic tensor by multiplicatively combining the term-specific effects. The analytical results are in good agreement with Monte Carlo simulations. Through parametric analysis of the analytical solutions, we gain insight into the effective elastic properties of this class of heterogeneous materials. The results have applications to structural/mechanical reliability assessment and design.

scholarly journals First-principles investigations on the anisotropic elasticity and thermodynamic properties of U3Si2–Al

RSC Advances ◽  
2020 ◽  
Vol 10 (58) ◽  
pp. 35049-35056
Author(s):  
Xinyu Chen ◽  
Yanqing Qin ◽  
Diwei Shi ◽  
Yaolin Guo ◽  
Moran Bu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Young’S Modulus ◽  
First Principles ◽  
Elastic Anisotropy ◽  
Young's Modulus ◽  
Three Dimensional ◽  
Anisotropic Elasticity

Three-dimensional Young's modulus diagrams of different structures are used to judge the degree of elastic anisotropy.

First-Principles Calculations of Thermoelectric PbSe2 Compound to Predict its Elastic Properties

2019 ◽  
Vol 956 ◽  
pp. 46-54
Author(s):  
Jia Fu ◽  
Tian Hou ◽  
Jing Rui Chen
Keyword(s):  
Young’S Modulus ◽  
Elastic Properties ◽  
First Principles ◽  
Elastic Anisotropy ◽  
Young's Modulus ◽  
Poisson Ratio ◽  
Structural Parameters ◽  
Homogenization Method ◽  
Parameter Method ◽  
G Ratio

The influencing effect of pressure on structural stability and elastic properties of PbSe2 compound is mainly investigated by first-principles method and homogenization method of the Y parameter. The optimized structural parameters at zero pressure are a=b=6.446Å, c=7.887Å (GGA method) and a=b=6.316Å, c=7.651Å (LDA method), which has good agreement with the experimental and theoretical values. Our calculated lattice parameters and Se-Se bond length are in excellent agreement with experimental data. PbSe2 compound is energetically stable with a good alloying ability. The elastic constants are calculated, and then the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and anisotropy factor are determined. Besides, Y parameter method is used to investigate changes of the Poisson ratio, Young’s and shear moduli of PbSe2 within different normal orientation crystal planes. Results show that: 1) Young’s modulus is about 48.37 GPa from GGA and 58.87 GPa from LDA by Reuss-Voigt-Hill estimation, which is averaged about 53.62 GPa; 2) The PbSe2 compound is ductile according to B/G ratio. The universal anisotropic index AU shows that PbSe2 exhibits a fairly high elastic anisotropy.

scholarly journals Research on Mechanical Properties of High-Pressure Anhydrite Based on First Principles

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 240
Author(s):  
Xianren Zeng ◽  
Shihui You ◽  
Linmei Li ◽  
Zhangli Lai ◽  
Guangyan Hu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Bulk Modulus ◽  
Young’S Modulus ◽  
First Principles ◽  
Poisson’S Ratio ◽  
Young's Modulus ◽  
Three Dimensional ◽  
Poisson's Ratio ◽  
Physical Parameters ◽  
Three Dimensional Model

This article focuses on the elucidation of a three-dimensional model of the structure of anhydrite crystal (CaSO4). The structure parameters of anhydrite crystal were obtained by means of first principles after structure optimization at 0~120 MPa. In comparison with previous experimental and theoretical calculation values, the results we obtained are strikingly similar to the previous data. The elastic constants and physical parameters of anhydrite crystal were also studied by the first-principles method. Based on this, we further studied the Young’s modulus and Poisson’s ratio of anhydrite crystal, the anisotropy factor, the speed of sound, the minimum thermal conductivity and the hardness of the material. It was shown that the bulk modulus and Poisson’s ratio of anhydrite crystal rose slowly with increasing pressure. The anisotropy characteristics of the Young’s modulus and shear modulus of anhydrite crystal were consistent under various pressure levels, while the difference in the anisotropy characteristics of the bulk modulus appeared. The acoustic velocities of anhydrite crystal tended to be stable with increasing pressure. The minimum thermal conductivity remained relatively unchanged with increasing pressure. However, the material hardness declined gradually with increasing pressure.

scholarly journals A Quasi-Static Quantitative Ultrasound Elastography Algorithm Using Optical Flow

Sensors ◽  
2021 ◽  
Vol 21 (9) ◽  
pp. 3010
Author(s):  
Raphael Lamprecht ◽  
Florian Scheible ◽  
Marion Semmler ◽  
Alexander Sutor
Keyword(s):  
Optical Flow ◽  
Young’S Modulus ◽  
Elastic Properties ◽  
Young's Modulus ◽  
Image Data ◽  
Maximum Error ◽  
Ultrasound Elastography ◽  
Static Compression ◽  
Tissue Properties ◽  
A Performance

Ultrasound elastography is a constantly developing imaging technique which is capable of displaying the elastic properties of tissue. The measured characteristics could help to refine physiological tissue models, but also indicate pathological changes. Therefore, elastography data give valuable insights into tissue properties. This paper presents an algorithm that measures the spatially resolved Young’s modulus of inhomogeneous gelatin phantoms using a CINE sequence of a quasi-static compression and a load cell measuring the compressing force. An optical flow algorithm evaluates the resulting images, the stresses and strains are computed, and, conclusively, the Young’s modulus and the Poisson’s ratio are calculated. The whole algorithm and its results are evaluated by a performance descriptor, which determines the subsequent calculation and gives the user a trustability index of the modulus estimation. The algorithm shows a good match between the mechanically measured modulus and the elastography result—more precisely, the relative error of the Young’s modulus estimation with a maximum error 35%. Therefore, this study presents a new algorithm that is capable of measuring the elastic properties of gelatin specimens in a quantitative way using only the image data. Further, the computation is monitored and evaluated by a performance descriptor, which measures the trustability of the results.

scholarly journals A parametric prediction of the Young’s modulus of polymers enhanced with ΜWCNTs

2018 ◽  
Vol 233 ◽  
pp. 00025
Author(s):  
P.V. Polydoropoulou ◽  
K.I. Tserpes ◽  
Sp.G. Pantelakis ◽  
Ch.V. Katsiropoulos
Keyword(s):  
Young’S Modulus ◽  
Elastic Properties ◽  
Young's Modulus ◽  
Experimental Results ◽  
Scale Model ◽  
Fe Model ◽  
Multi Scale ◽  
Unit Cells ◽  
Random Dispersion

In this work a multi-scale model simulating the effect of the dispersion, the waviness as well as the agglomerations of MWCNTs on the Young’s modulus of a polymer enhanced with 0.4% MWCNTs (v/v) has been developed. Representative Unit Cells (RUCs) have been employed for the determination of the homogenized elastic properties of the MWCNT/polymer. The elastic properties computed by the RUCs were assigned to the Finite Element (FE) model of a tension specimen which was used to predict the Young’s modulus of the enhanced material. Furthermore, a comparison with experimental results obtained by tensile testing according to ASTM 638 has been made. The results show a remarkable decrease of the Young’s modulus for the polymer enhanced with aligned MWCNTs due to the increase of the CNT agglomerations. On the other hand, slight differences on the Young’s modulus have been observed for the material enhanced with randomly-oriented MWCNTs by the increase of the MWCNTs agglomerations, which might be attributed to the low concentration of the MWCNTs into the polymer. Moreover, the increase of the MWCNTs waviness led to a significant decrease of the Young’s modulus of the polymer enhanced with aligned MWCNTs. The experimental results in terms of the Young’s modulus are predicted well by assuming a random dispersion of MWCNTs into the polymer.

scholarly journals First principles computation of composition dependent elastic constants of omega in titanium alloys: implications on mechanical behavior

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
R. Salloom ◽  
S. A. Mantri ◽  
R. Banerjee ◽  
S. G. Srinivasan
Keyword(s):  
Mechanical Properties ◽  
Young’S Modulus ◽  
First Principles ◽  
Young's Modulus ◽  
Group Vi ◽  
Group V ◽  
Β Phase ◽  
Ti Alloys ◽  
Ω Phase ◽  
Stabilizer Concentration

AbstractFor decades the poor mechanical properties of Ti alloys were attributed to the intrinsic brittleness of the hexagonal ω-phase that has fewer than 5-independent slip systems. We contradict this conventional wisdom by coupling first-principles and cluster expansion calculations with experiments. We show that the elastic properties of the ω-phase can be systematically varied as a function of its composition to enhance both the ductility and strength of the Ti-alloy. Studies with five prototypical β-stabilizer solutes (Nb, Ta, V, Mo, and W) show that increasing β-stabilizer concentration destabilizes the ω-phase, in agreement with experiments. The Young’s modulus of ω-phase also decreased at larger concentration of β-stabilizers. Within the region of ω-phase stability, addition of Nb, Ta, and V (Group-V elements) decreased Young’s modulus more steeply compared to Mo and W (Group-VI elements) additions. The higher values of Young’s modulus of Ti–W and Ti–Mo binaries is related to the stronger stabilization of ω-phase due to the higher number of valence electrons. Density of states (DOS) calculations also revealed a stronger covalent bonding in the ω-phase compared to a metallic bonding in β-phase, and indicate that alloying is a promising route to enhance the ω-phase’s ductility. Overall, the mechanical properties of ω-phase predicted by our calculations agree well with the available experiments. Importantly, our study reveals that ω precipitates are not intrinsically embrittling and detrimental, and that we can create Ti-alloys with both good ductility and strength by tailoring ω precipitates' composition instead of completely eliminating them.

scholarly journals High-Temperature Elastic Properties of Yttrium-Doped Barium Zirconate

Metals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 968
Author(s):  
Fumitada Iguchi ◽  
Keisuke Hinata
Keyword(s):  
High Temperature ◽  
Young’S Modulus ◽  
Elastic Properties ◽  
Measurement Method ◽  
Young's Modulus ◽  
Barium Zirconate ◽  
Shear Moduli ◽  
Ceramic Fuel ◽  
Yttrium Concentration ◽  
Ceramic Fuel Cells

The elastic properties of 0, 10, 15, and 20 mol% yttrium-doped barium zirconate (BZY0, BZY10, BZY15, and BZY20) at the operating temperatures of protonic ceramic fuel cells were evaluated. The proposed measurement method for low sinterability materials could accurately determine the sonic velocities of small-pellet-type samples, and the elastic properties were determined based on these velocities. The Young’s modulus of BZY10, BZY15, and BZY20 was 224, 218, and 209 GPa at 20 °C, respectively, and the values decreased as the yttrium concentration increased. At high temperatures (>20 °C), as the temperature increased, the Young’s and shear moduli decreased, whereas the bulk modulus and Poisson’s ratio increased. The Young’s and shear moduli varied nonlinearly with the temperature: The values decreased rapidly from 100 to 300 °C and gradually at temperatures beyond 400 °C. The Young’s modulus of BZY10, BZY15, and BZY20 was 137, 159, and 122 GPa at 500 °C, respectively, 30–40% smaller than the values at 20 °C. The influence of the temperature was larger than that of the change in the yttrium concentration.

FEM Stress Analysis and Strength of Scarf Adhesive Joints of Similar Adherend Subjected to Impact Tensile Loadings

2007 ◽  
Author(s):  
Toshiyuki Sawa ◽  
Yuya Hirayama ◽  
He Dan
Keyword(s):  
Young’S Modulus ◽  
Principal Stress ◽  
Stress Wave ◽  
Young's Modulus ◽  
Three Dimensional ◽  
Maximum Principal Stress ◽  
Adhesive Joints ◽  
Stress Wave Propagation ◽  
Adhesive Thickness ◽  
Three Dimensional Finite Element

The stress wave propagation and stress distribution in scarf adhesive joints have been analyzed using three-dimensional finite element method (FEM). The FEM code employed was LS-DYNA. An impact tensile loading was applied to the joint by dropping a weight. The effect of the scarf angle, Young’s modulus of the adhesive and adhesive thickness on the stress wave propagations and stress distributions at the interfaces have been examined. As the results, it was found that the point where the maximum principal stress becomes maximum changes between 52 degree and 60 degree under impact tensile loadings. The maximum value of the maximum principal stress increases as scarf angle decreases, Young’s modulus of the adhesive increases and adhesive thickness increases. In addition, Experiments to measure the strains and joint strengths were compared with the calculated results. The calculated results were in fairly good agreements with the experimental results.

Phase stability, Debye temperature and hardness of semiconducting manganese tetraboride MnB4: First-principles investigations

2017 ◽  
Vol 31 (20) ◽  
pp. 1750131 ◽  
Author(s):  
Ming-Min Zhong ◽  
Cheng Huang ◽  
Chun-Ling Tian
Keyword(s):  
Debye Temperature ◽  
Phase Stability ◽  
First Principles ◽  
Formation Enthalpy ◽  
Structural Features ◽  
High Melting Point ◽  
Fundamental Understanding ◽  
New Perspective ◽  
The Relationship ◽  
Good Agreement

First-principles investigations are employed to provide a fundamental understanding of the structural features, phase stability, mechanical properties, Debye temperature, and hardness of manganese tetraboride. Eight candidate structures of known transition-metal tetraborides are chosen to probe. The calculated lattice parameters, elastic properties, Poisson’s ratio, and [Formula: see text] ratio are derived. It is observed that the monoclinic structure with [Formula: see text] symmetry (MnB4–MnB4) is the most stable in energy. The mechanical and thermodynamic stabilities of seven possible phases are confirmed by the calculated elastic constants and formation enthalpy. Moreover, the analysis on density of states demonstrates semiconducting behavior of MnB4–MnB4 and different metallic behaviors of other phases. The estimated hardness of MnB4–MnB4 is 38.3 GPa, which is in good agreement with experimental value. Furthermore, the relationship between hardness and Debye temperature is investigated and verifies that MnB4–MnB4 is a newly potential semiconducting ultrahard material with high melting point. It provides a new perspective of searching for semiconducting superhard materials to be applied in extreme conditions.

Sign in / Sign up

Export Citation Format

Share Document