Structural stability, mechanical property and elastic anisotropy of TiAl-H system

2012 ◽  
Vol 37 (3) ◽  
pp. 2676-2684 ◽  
Author(s):  
S. Chen ◽  
C.P. Liang ◽  
H.R. Gong
Keyword(s):  
Mechanical Property ◽  
Structural Stability ◽  
Elastic Anisotropy

Elastic and Electronic Properties of Mg2Ca and Mg2Y Phases

2011 ◽  
Vol 233-235 ◽  
pp. 2231-2238 ◽  
Author(s):  
Meng Xue Zeng ◽  
Bi Yu Tang ◽  
Li Ming Peng ◽  
Wen Jiang Ding
Keyword(s):  
Mechanical Properties ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Underlying Mechanism ◽  
Point Of View ◽  
Electronic Density ◽  
Energetic Point ◽  
Two Phases

Elastic and electronic properties of Mg2Ca and Mg2Y phases were investigated from first-principles calculations based on density functional theory. The optimized lattice parameters were found to be in excellent agreement with the available experimental value, and the structural stability was also studied from the energetic point of view. The five independent elastic constants were calculated, then the bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν of polycrystalline aggregates were derived, and the relevant mechanical properties Mg2Ca and Mg2Y phases were also further discussed. The elastic anisotropy of the two phases was also discussed in details. Finally, the electronic density of states and charge density distribution were also calculated to reveal the underlying mechanism of structural stability and mechanical properties.

First-principles calculations of stability, electronic and elastic properties of the precipitates present in 7055 aluminum alloy

2018 ◽  
Vol 32 (09) ◽  
pp. 1850104 ◽  
Author(s):  
Cheng Huang ◽  
Hongbang Shao ◽  
Yunlong Ma ◽  
Yuanchun Huang ◽  
Zhengbing Xiao
Keyword(s):  
Aluminum Alloy ◽  
Elastic Properties ◽  
Structural Stability ◽  
First Principles ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Structural Parameters ◽  
First Principles Calculations ◽  
Functional Theory ◽  
7055 Aluminum Alloy

The structural stability, electronic structures and elastic properties of the strengthening precipitates, namely Al3Zr, MgZn2, Al2CuMg and Al2Cu, present in 7055 aluminum alloy were investigated by the first-principles calculations based on density functional theory (DFT). The optimized structural parameters are in good agreement with literature values available. It is found that Al3Zr has the strongest alloying ability and structural stability, while for MgZn2, its structural stability is the worst. The calculated electronic results indicate that covalent bonding is the dominant cohesion of Al3Zr, whereas the fractional ionic interactions coexisting with metallic bonding are found in MgZn2, Al2CuMg and Al2Cu. The elastic constants C[Formula: see text] of these precipitates were calculated, and the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and universal elastic anisotropy were derived. It is suggested that MgZn2 is ductile, whereas Al3Zr, Al2CuMg and Al2Cu are brittle, and the elastic anisotropies of them increase in the following sequence: Al3Zr[Formula: see text]MgZn2[Formula: see text]Al2CuMg[Formula: see text]Al2Cu. The formation of MgZn2 and Al3Zr should be promoted by increasing the compositions of Zn and Zr to improve the alloy’s performance further.

Effects of Scandium Addition on the Structural Stability and Ideal Strengths of Magnesium-Lithium Alloys

2018 ◽  
Vol 73 (10) ◽  
pp. 947-956
Author(s):  
Meiguang Zhang ◽  
Haiyan Yan ◽  
Qun Wei
Keyword(s):  
Structural Stability ◽  
First Principles ◽  
Elastic Moduli ◽  
Elastic Anisotropy ◽  
First Principles Calculations ◽  
Calculated Stress ◽  
Sc Addition ◽  
Critical Strains ◽  
Lithium Alloys ◽  
Substitutional Alloys

AbstractThe effects of scandium (Sc) solute addition on the structural stability, mechanical strength, and electronic structure of magnesium-lithium (Mg-Li) ordered alloy were comprehensively studied by first-principles calculations. Two kinds of MgLi-Sc substitutional alloys (Mg-substituted Mg8−xLi8Scx and Li-substituted Mg8Li8−xScx) hold cubic lattice symmetry and become more stable with the increase in Sc content. The mechanical properties, including single crystal elastic constants, polycrystalline elastic moduli, and elastic anisotropy behaviors, have been systematically studied for two considered MgLi-Sc substitutional alloys. It was found that Mg8Li8−xScx exhibits larger elastic moduli than those of Mg8−xLi8Scx with the same Sc content; however, the derived elastic moduli of two substitutional alloys showed nonlinear variations as a function of Sc addition. Calculated stress–strain curves show an increasing of ideal tensile strengths and critical strains of the MgLi-Sc substitutional alloys along the <110> and <111> directions with Sc addition, indicating that the cubic MgLi-Sc substitutional alloy is mechanically harder and less brittle at higher Sc content. Furthermore, the developments of the electronic structures of two types of the studied alloys with increasing Sc addition were also investigated by the density of states and electronic localization function calculations.

Structural stability and mechanical property of WN from first-principles calculations

2009 ◽  
Vol 487 (1-2) ◽  
pp. 556-559 ◽  
Author(s):  
Yu Benhai ◽  
Wang Chunlei ◽  
Song Xuanyu ◽  
Sun Qiuju ◽  
Chen Dong
Keyword(s):  
Mechanical Property ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations

Thermomechanical Treatment of a 4340 Ni-Cr-Mo Alloy Steel

1981 ◽  
Vol 39 ◽  
pp. 314-315 ◽  
Author(s):  
M.T. Jahn ◽  
J.C. Yang ◽  
C.M. Wan
Keyword(s):  
Mechanical Property ◽  
Chemical Composition ◽  
Alloy Steel ◽  
Thermomechanical Treatment ◽  
Room Temperature ◽  
Good Combination ◽  
Thermal Treatments ◽  
Low Carbon ◽  
4340 Steel ◽  
Good Improvement

4340 Ni-Cr-Mo alloy steel is widely used due to its good combination of strength and toughness. The mechanical property of 4340 steel can be improved by various thermal treatments. The influence of thermomechanical treatment (TMT) has been studied in a low carbon Ni-Cr-Mo steel having chemical composition closed to 4340 steel. TMT of 4340 steel is rarely examined up to now. In this study we obtain good improvement on the mechanical property of 4340 steel by TMT. The mechanism is explained in terms of TEM microstructures4340 (0.39C-1.81Ni-0.93Cr-0.26Mo) steel was austenitized at 950°C for 30 minutes. The TMTed specimen (T) was obtained by forging the specimen continuously as the temperature of the specimen was decreasing from 950°C to 600°C followed by oil quenching to room temperature. The thickness reduction ratio by forging is 40%. The conventional specimen (C) was obtained by quenching the specimen directly into room temperature oil after austenitized at 950°C for 30 minutes. All quenched specimens (T and C) were then tempered at 450, 500, 550, 600 or 650°C for four hours respectively.

Time-resolved high-resolution electron microscopy of structural stability in mgo clusters

1996 ◽  
Vol 54 ◽  
pp. 672-673
Author(s):  
T. Kizuka ◽  
N. Tanaka
Keyword(s):  
Electron Microscopy ◽  
High Resolution ◽  
Magnesium Oxide ◽  
Structural Stability ◽  
High Resolution Electron Microscopy ◽  
Video Tape ◽  
Solid State Physics ◽  
Time Resolved ◽  
Resolution Electron ◽  
Structural And Functional Properties

Structure and stability of atomic clusters have been studied by time-resolved high-resolution electron microscopy (TRHREM). Typical examples are observations of structural fluctuation in gold (Au) clusters supported on silicon oxide films, graphtized carbon films and magnesium oxide (MgO) films. All the observations have been performed on the clusters consisted of single metal element. Structural stability of ceramics clusters, such as metal-oxide, metal-nitride and metal-carbide clusters, has not been observed by TRHREM although the clusters show anomalous structural and functional properties concerning to solid state physics and materials science.In the present study, the behavior of ceramic, magnesium oxide (MgO) clusters is for the first time observed by TRHREM at 1/60 s time resolution and at atomic resolution down to 0.2 nm.MgO and gold were subsequently deposited on sodium chloride (001) substrates. The specimens, single crystalline MgO films on which Au particles were dispersed were separated in distilled water and observed by using a 200-kV high-resolution electron microscope (JEOL, JEM2010) equipped with a high sensitive TV camera and a video tape recorder system.

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