Effect of Ce Substitution on Mechanical and Thermal Properties of Tetragonal YSZ: First-Principles Calculations

2015 ◽  
Vol 1120-1121 ◽  
pp. 73-84
Author(s):  
Lei Jin ◽  
Pei Zhong Li ◽  
Guo Dong Zhou ◽  
Wei Gao ◽  
Jiang Ning Ma ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermal Properties ◽  
Sound Velocity ◽  
Young’S Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Young's Modulus ◽  
Mechanical And Thermal Properties ◽  
Ce Substitution

The effect of impurity Ce on the mechanical and thermal properties of tetragonal ZrO2 stabilized by rare earth element Y (YSZ) have been studied using first principles density functional theory within generalized gradient approximation (GGA) for the exchange correlation potential. The predicted elastic constants indicate that YSZ and Ce doped YSZ (CeYSZ) are mechanically stable structures. And then the numerical estimates of bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, sound velocity and minimum thermal conductivity were performed using the calculated elastic constants and analyzed for the first time. The values of sound velocity from different orientations are also reported. The agreement between the results of the available experiments and our calculations was satisfactory. Our calculated results indicate that Young’s modulus, hardness, mean sound velocity and minimum thermal conductivity of YSZ can be decreased by Ce substitution. The reasons are from the “softened” Ce-O bond strength using bond population and relative volume change under external hydrostatic pressure. Chemical bonding nature was also analyzed from the density of states and electron density difference.

Effect of Sc, Y, Yb, Hf, Ce on Mechanical and Thermal Properties of La2Zr2O7: First-Principles Calculations

2015 ◽  
Vol 1120-1121 ◽  
pp. 85-93 ◽  
Author(s):  
Lei Jin ◽  
Pei Zhong Li ◽  
Chun Zhu Jiang ◽  
Guo Dong Zhou ◽  
Hai Bin Zhou ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermal Properties ◽  
Sound Velocity ◽  
Young’S Modulus ◽  
Debye Temperature ◽  
Elastic Constants ◽  
First Principles ◽  
Young's Modulus ◽  
Elastic Stiffness ◽  
Mechanical And Thermal Properties

In order to achieve better understanding of the effect of dopant (Sc, Y, Yb, Hf and Ce) on elastic stiffness and thermal properties of La2Zr2O7. The related calculations were performed using the first principles methods. The predicted elastic constants indicate that La2Zr2O7 and oxidations-La2Zr2O7 (oxidations refer to Sc2O3, Y2O3, Yb2O3, HfO2 and CeO2) are mechanically stable structures. And then the numerical estimates of bulk modulus, shear modulus, Young’s modulus were performed using the calculated elastic constants. After these mechanical properties are obtained, sound velocity, Debye temperature and theoretical minimum thermal conductivity of La2Zr2O7 and oxidations-La2Zr2O7 are calculated and analyzed in detail. The available experimental results and our calculations are basically satisfactory. The calculated results indicate that Young’s modulus, mean sound velocity, Debye temperature and minimum thermal conductivity of La2Zr2O7 can be decreased by dopants. CeO2 has extraordinary ability to decrease thermal conductivity in these dopant oxidations.

scholarly journals Effect of Defects on the Mechanical and Thermal Properties of Graphene

Nanomaterials ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 347 ◽  
Author(s):  
Maoyuan Li ◽  
Tianzhengxiong Deng ◽  
Bing Zheng ◽  
Yun Zhang ◽  
Yonggui Liao ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Thermal Conductivity ◽  
Thermal Properties ◽  
Strain Rate ◽  
Young’S Modulus ◽  
Fracture Strength ◽  
Fracture Strain ◽  
Young's Modulus ◽  
Pristine Graphene ◽  
Mechanical And Thermal Properties

In this study, the mechanical and thermal properties of graphene were systematically investigated using molecular dynamic simulations. The effects of temperature, strain rate and defect on the mechanical properties, including Young’s modulus, fracture strength and fracture strain, were studied. The results indicate that the Young’s modulus, fracture strength and fracture strain of graphene decreased with the increase of temperature, while the fracture strength of graphene along the zigzag direction was more sensitive to the strain rate than that along armchair direction by calculating the strain rate sensitive index. The mechanical properties were significantly reduced with the existence of defect, which was due to more cracks and local stress concentration points. Besides, the thermal conductivity of graphene followed a power law of λ~L0.28, and decreased monotonously with the increase of defect concentration. Compared with the pristine graphene, the thermal conductivity of defective graphene showed a low temperature-dependent behavior since the phonon scattering caused by defect dominated the thermal properties. In addition, the corresponding underlying mechanisms were analyzed by the stress distribution, fracture structure during the deformation and phonon vibration power spectrum.

Natural Rubber-Whisker Alumina Fiber Composite Materials for Mechanical and Thermal Insulation Applications

2018 ◽  
Vol 789 ◽  
pp. 221-225
Author(s):  
Nattapol Dedruktip ◽  
Wasan Leelawanachai ◽  
Nuchnapa Tangboriboon
Keyword(s):  
Thermal Conductivity ◽  
Tensile Strength ◽  
Thermal Properties ◽  
Natural Rubber ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Curing Temperature ◽  
Mechanical And Thermal Properties ◽  
Alumina Fiber ◽  
Elongation At Break

Alumina fiber is a ceramic material used as a dispersed phase or filler to reinforce the mechanical and improve thermal properties of natural rubber via vulcanization process at curing temperature 150°C. The amount of alumina fiber added in natural rubber was varied from 0 to 50 phr on 100 phr of natural rubber in a sulfur curing system. Adding 10 phr alumina fiber affects to obtain the best natural rubber composite samples having good mechanical and thermal properties. Tensile strength, elongation at break, Young’s modulus and thermal conductivity of adding 10 phr whisker alumina fiber encoded NR-Al-10 are equal to 14.38±1.95 MPa, 1038.4±41.45%, 545.63±25.67 MPa and 0.2376±0.0003 W/m.K, respectively, better than those of pure natural rubber compounds without adding alumina fiber. Tensile strength, elongation at break, Young’s modulus and thermal conductivity of natural rubber without adding alumina fiber are equal to 14.06±6.03 MPa, 949.41±52.15%, 496.32±8.54 MPa and 0.2500±0.0003 W/m.K, respectively.

scholarly journals First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity

2011 ◽  
Author(s):  
Keivan Esfarjani ◽  
Gang Chen ◽  
Asegun Henry
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Properties ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Density Functional ◽  
Interatomic Potential ◽  
Force Constants ◽  
Dynamics Simulations

Based on first-principles density-functional calculations, we have developed and tested a force-field for silicon, which can be used for molecular dynamics simulations and the calculation of its thermal properties. This force field uses the exact Taylor expansion of the total energy about the equilibrium positions up to 4th order. In this sense, it becomes systematically exact for small enough displacements, and can reproduce the thermodynamic properties of Si with high fidelity. Having the harmonic force constants, one can easily calculate the phonon spectrum of this system. The cubic force constants, on the other hand, will allow us to compute phonon lifetimes and scattering rates. Results on equilibrium Green-Kubo molecular dynamics simulations of thermal conductivity as well as an alternative calculation of the latter based on the relaxation-time approximation will be reported. The accuracy and ease of computation of the lattice thermal conductivity using these methods will be compared. This approach paves the way for the construction of accurate bulk interatomic potentials database, from which lattice dynamics and thermal properties can be calculated and used in larger scale simulation methods such as Monte Carlo.

scholarly journals Electronic, Mechanical and Elastic Anisotropy Properties of X-Diamondyne (X = Si, Ge)

Materials ◽  
2019 ◽  
Vol 12 (21) ◽  
pp. 3589 ◽  
Author(s):  
Qingyang Fan ◽  
Zhongxing Duan ◽  
Yanxing Song ◽  
Wei Zhang ◽  
Qidong Zhang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Shear Modulus ◽  
Young’S Modulus ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Young's Modulus ◽  
Wide Band ◽  
Band Gaps ◽  
Mechanical Anisotropy ◽  
Semiconductor Materials

The three-dimensional (3D) diamond-like semiconductor materials Si-diamondyne and Ge-diamondyne (also called SiC4 and GeC4) are studied utilizing density functional theory in this work, where the structural, elastic, electronic and mechanical anisotropy properties along with the minimum thermal conductivity are considered. SiC4 and GeC4 are semiconductor materials with direct band gaps and wide band gaps of 5.02 and 5.60 eV, respectively. The Debye temperatures of diamondyne, Si- and Ge-diamondyne are 422, 385 and 242 K, respectively, utilizing the empirical formula of the elastic modulus. Among these, Si-diamondyne has the largest mechanical anisotropy in the shear modulus and Young’s modulus, and Diamond has the smallest mechanical anisotropy in the Young’s modulus and shear modulus. The mechanical anisotropy in the Young’s modulus and shear modulus of Si-diamondyne is more than three times that of diamond as determined by the characterization of the ratio of the maximum value to the minimum value. The minimum thermal conductivity values of Si- and Ge-diamondyne are 0.727 and 0.524 W cm−1 K−1, respectively, and thus, Si- and Ge-diamondyne may be used in the thermoelectric industry.

scholarly journals Study the Effect of Different Percentages of Natural (Orange Peels and Date Seeds) and Industrial Materials (Carbon and Silica) on the Mechanical and Thermal Properties of Polymeric Reinforced Composites

2018 ◽  
Vol 14 (4) ◽  
pp. 16-23
Author(s):  
Haydar Abed Dahad ◽  
Sameh Fareed Hasan ◽  
Ali Hussein Alwan
Keyword(s):  
Thermal Conductivity ◽  
Composite Material ◽  
Thermal Properties ◽  
Young’S Modulus ◽  
Weight Ratio ◽  
Mechanical And Thermal Properties ◽  
Orange Peels ◽  
Industrial Materials ◽  
Flexural Tests ◽  
Natural Composite

Mechanical and thermal properties of composites, consisted of unsaturated polyester resin, reinforced by different kinds of natural materials (Orange peels and Date seeds) and industrial materials (carbon and silica) with particle size 98 µm were studied. Various weight ratios, 5, 10, and 15 wt. % of natural and industrial materials have been infused into polyester. Tensile, three-point bending and thermal conductivity tests were conducted for the unfilled polyester, natural and industrial composite to identify the weight ratio effect on the properties of materials. The results indicated that when the weight ratio for polyester with date seeds increased from 10% to 15%, the maximum Young’s modulus decreased by 54%. When the weight ratio was 5%, the maximum Young’s modulus, yield stress and ultimate tensile stress occurred in the polyester with date seeds. The results of tensile and flexural tests showed that the natural composite material has a higher strength than the industrial material. While the results of flexural tests manifested that the maximum improvement in the flexural strength is obtained for orange peels at 5 wt. %, where the maximum increasing percentage is 153.4% than pure polyester. The thermal conductivity of orange peels decreased to the half value when the weight ratio increased from 10% to 15%. The thermal conductivity for polyester with orange peels was greater than the thermal conductivity of polyester with date seeds with maximum percentage occurred at weight ratio 10% is 14.4%, but the thermal conductivity of the industrial composite material was higher than the natural composite material. Finally, the date seeds composite was a good insulator and it had a reduced heat transfer rate in comparison to the rest of the samples, also the maximum variation of temperature with time occurred in date seeds composite.

scholarly journals Development of novel biodegradable nanocomposites for bone repair applications

2021 ◽  
Author(s):  
Samin Eftekhari
Keyword(s):  
Thermal Properties ◽  
Mass Loss ◽  
Young’S Modulus ◽  
Bone Repair ◽  
Young's Modulus ◽  
Weight Ratio ◽  
Weight Fraction ◽  
Influential Factor ◽  
Mechanical And Thermal Properties ◽  
Biodegradable Nanocomposites

The main goal of this research is to introduce novel series of biodegradable nanocomposites that closely mimic the characteristics of real bone such as mechanical and thermal properties. These nanocomposites are composed of cotton-sourced cellulose microcrystals (MCC), hydroxyapatite nanoparticles (HA) and Poly L-Lactic Acid (PLLA). A novel fabrication route is used to manufacture MA and MH series of nanocomposites. MA series was developed to find an optimum range for weight fraction of each constituent required for design of the MH series. Evaluation of the thermal properties of MA series showed that increasing of weight ratio of MCC and HA from 0 to 21 Wt% increased the crystallinity up to 38%. Compression test results of them revealed that increasing the weight fraction of MCC or HA from 0 to 21Wt% enhanced the compressive yield stress from 0.127 to 2.2 MPa and the Young’s modulus from 6.6 to 38 MPa. The cytotoxicity assay results showed there was no sign of toxic material affecting on viability of cells. The MH series was designed and fabricated by selecting a narrower range of weight fraction of the constituents. A design of experiments was used to alter the composition of the constituents to assess their contributions and their effect onto the mechanical properties and biodegradation behaviour of the MH series of the nanocomposites. The weight ratio of MCC to HA, the concentration of PLLA, and the porogen content were chosen as varying factors. A model that accurately predicts the optimum parameter setting was created. Analysis of variance statistical analysis showed that the ratio of MCC to HA was the most influential factor affecting the compressive yield and the mass loss, while the porogen content was the most detrimental factor affecting the Young’s modulus of MH series of nanocomposites had no significant effect on their rate of the mass loss. The nanocomposites with highest weight ratio 4 of MCC to HA, showed maximum mechanical strength and the lowest water absorption and the lowest mass loss. It was found two series of nanocomposites was comparable to trabecular bone from a compositional, structural, thermal, mechanical point of view.

Tension-induced mechanical properties of stanene

2016 ◽  
Vol 30 (12) ◽  
pp. 1650146 ◽  
Author(s):  
Lele Tao ◽  
Chuanghua Yang ◽  
Liyuan Wu ◽  
Lihong Han ◽  
Yuxin Song ◽  
...  
Keyword(s):  
Young’S Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
Young's Modulus ◽  
Poisson Ratio ◽  
Group Iv ◽  
First Principles Calculations ◽  
Stress Strain Relation ◽  
Group Iv Elements ◽  
Internal Atom

In this paper, elastic properties of stanene under equiaxial or uniaxial tensions along armchair and zigzag directions are investigated by first-principles calculations. The stress–strain relation is calculated and the relaxation of the internal atom positions is analyzed. The high-order elastic constants are calculated by fitting the polynomial expressions. The Young’s modulus and Poisson ratio of the stanene is calculated to be 24.14 N/m and 0.39 N/m, respectively. The stanene exhibits lower Young’s modulus than those of the proceeding group IV elements, which is attributed to the smaller [Formula: see text]–[Formula: see text] bond energy in stanene than those of silicene and germanene. Calculated values of ultimate stresses and strains, second-order elastic constants (SOCEs) and the in-plane Young’s modulus are all positive. It proves that stanene is mechanically stable.

scholarly journals Experimental Characterization and Modeling Multifunctional Properties of Epoxy/Graphene Oxide Nanocomposites

Polymers ◽  
2021 ◽  
Vol 13 (16) ◽  
pp. 2831
Author(s):  
Naresh Kakur ◽  
Kamran A. Khan ◽  
Rehan Umer
Keyword(s):  
Thermal Conductivity ◽  
Graphene Oxide ◽  
Young’S Modulus ◽  
Poisson’S Ratio ◽  
Young's Modulus ◽  
Image Correlation ◽  
Poisson's Ratio ◽  
Mechanical And Thermal Properties ◽  
Temperature Dependent ◽  
Frequency Temperature

Thermomechanical modeling of epoxy/graphene oxide under quasi-static and dynamic loading requires thermo-mechanical properties such as Young’s modulus, Poisson’s ratio, thermal conductivity, and frequency-temperature dependent viscoelastic properties. In this study, the effects of different graphene oxide (GO) concentrations (0.05, 0.1, and 0.2 wt%) within an epoxy matrix on several mechanical and thermal properties were investigated. The distribution of GO fillers in the epoxy was investigated using transmission electron microscopy (TEM). The digital image correlation (DIC) technique was employed during the tensile testing to determine Young’s modulus and Poisson’s ratio. Analytical models were used to predict Young’s modulus and thermal conductivity, with an error of less than 13% and 9%, respectively. Frequency–temperature dependent phenomenological models were proposed to predict the storage moduli and loss tangent, with a reasonable agreement with experimental data. A relatively high storage modulus, heat-resistance index (THRI), and thermal conductivity were observed in 0.2 wt% nanocomposite samples compared with pure epoxy and other lower concentration GO nanocomposites. A high THRI and derivative of thermogravimetric analysis peak temperatures (Tm1 and Tm2) were exhibited by adding nano-fillers in the epoxy, which confirms higher thermal stability of nanocomposites than that of pristine epoxy.

Development of fiber-reinforced polypropylene with NaOH pretreated rice and coffee husks as fillers: Mechanical and thermal properties

2019 ◽  
Vol 33 (9) ◽  
pp. 1269-1291 ◽  
Author(s):  
Vianney Andrew Yiga ◽  
Sinja Pagel ◽  
Michael Lubwama ◽  
Stefan Epple ◽  
Peter Wilberforce Olupot ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Filler Material ◽  
Filler Materials ◽  
Mechanical And Thermal Properties ◽  
Fiber Reinforced ◽  
Rice Husks ◽  
Reinforced Plastics ◽  
Fiber Reinforced Plastics

Incorporation of agricultural wastes as fillers in fiber-reinforced plastics is gaining momentum in plastics engineering research. In this study, fiber-reinforced polypropylene (PP) with rice and coffee husks as filler material were developed. The effect of alkali (sodium hydroxide) pretreatment of the husks on mechanical and thermal properties of developed PP biocomposites was observed. Filler material loading was varied from 0% to 20% for rice husks and 0% to 10% for coffee husks. A twin-screw extruder was used for compounding the PP matrix with rice and coffee husk filler materials. Tensile strengths and percentage elongation results varied from 27.4 to 37.4 MPa and 2.4% to 70.3% (unmodified coffee husks), 31.1 to 37.4 MPa and 5% to 70.3% (unmodified rice husks), 30.7 to 37.4 MPa and 5.3% to 70.3% (modified coffee husks), and 30.7 to 37.4 MPa and 4.8% to 70.3% (modified rice husks). Young’s modulus ranged between 1656 and 2247.8 MPa for biocomposite PP samples with unmodified filler material. Young’s modulus ranged between 1740 and 2160 MPa after alkali treatment of the filler material. Charpy impact strengths ranged from 1.2 to 4 kJ/m2 and 3.1 to 19.6 kJ/m2 for samples containing unmodified and modified filler material, respectively. Thermogravimetric analysis showed that an increase in filler content resulted into delayed weight loss at high degradation temperatures. The results suggest that these developed fiber-reinforced plastics can be used in applications requiring high thermal stability and good mechanical properties.

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