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1.
Stability and diffusion of chromium (Cr) in vanadium (V), the interaction of Cr with vacancies, and the ideal me- chanical properties of V are investigated by first-principles calculations. A single Cr atom is energetically favored in the substitution site. Vacancy plays a key role in the trapping of Cr in V. A very strong binding exists between a single Cr atom and the vacancy with a binding energy of 5.03 eV. The first-principles computational tensile test (FPCTT) shows that the ideal tensile strength is 19.1 GPa at the strain of 18% along the [100] direction for the ideal V single crystal, while it decreases to 16.4 GPa at a strain of 12% when one impurity Cr atom is introduced in a 128-atom V supercell. For shear deformation along the most preferable { 110} (111) slip system in V, we found that one substitutional Cr atom can decrease the cleavage energy (7cl) and simultaneously increase the unstable stacking fault energy (]'us) in comparison with the ideal V case. The reduced ratio of ]'cl/]'us in comparison with pure V suggests that the presence of Cr can decrease the ductility of V.  相似文献   

2.
The structural, anisotropic elastic properties and the ideal compressive and tensile strengths of titanium diboride(TiB_2) were investigated using first-principles calculations based on density functional theory. The stress–strain relationships of TiB_2 under 1010, 1210, and 0001 compressive loads were calculated. Our results showed that the ideal uniaxial compressive strengths are |σ _(1210)| = 142.96 GPa, |σ_(0001)| = 188.75 GPa, and |σ_(1010)| = 245.33 GPa, at strains -0.16,-0.32, and-0.24, respectively. The variational trend is just the opposite to that of the ideal tensile strength withσ 1010 = 44.13 GPa, σ_(0001)= 47.03 GPa, and σ_(1210)= 56.09 GPa, at strains 0.14, 0.28, and 0.22, respectively. Furthermore, it was found that TiB_2 is much stronger under compression than in tension. The ratios of the ideal compressive to tensile strengths are 5.56, 2.55, and 4.01 for crystallographic directions 1010, 1210, and 0001, respectively. The present results are in excellent agreement with the most recent experimental data and should be helpful to the understanding of the compressive property of TiB_2.  相似文献   

3.
For B2 NiAl and NiTi intermetallic compounds, the ideal stress–strain image is lack from the perspective of elastic constants. We use first-principles calculation to investigate the ideal strength and elastic behavior under the tensile and shear loads. The relation between the ideal strength and elastic constants is found. The uniaxial tension of NiAl and NiTi along <001> crystal direction leads to the change from tetragonal path to orthogonal path, which is driven by the vanishing of the shear constant C(66). The shear failure under {110}{111} shear deformation occurring in process of tension may result in a small ideal tensile strength(~ 2 GPa) for NiTi. The unlikeness in the ideal strength of Ni Al and Ni Ti alloys is discussed based on the charge density difference.  相似文献   

4.
The tensile strength and ductility of a high nitrogen nickel-free austenitic stainless steel with solution and cold rolling treatment were investigated by performing tensile tests at different strain rates and at room temperature. The tensile tests demonstrated that this steel exhibits a significant strain rate and cold rolling dependence of the tensile strength and ductility.With the increase of the strain rate from 10~(-4)s~(-1)to 1 s~(-1), the yield strength and ultimate tensile strength increase and the uniform elongation and total elongation decrease. The analysis of the double logarithmic stress–strain curves showed that this steel exhibits a two-stage strain hardening behavior, which can be well examined and analyzed by using the Ludwigson equation. The strain hardening exponents at low and high strain regions(n_2and n_1) and the transition strain(εL) decrease with increasing strain rate and the increase of cold rolling RA. Based on the analysis results of the stress–strain curves, the transmission electron microscopy characterization of the microstructure and the scanning electron microscopy observation of the deformation surfaces, the significant strain rate and cold rolling dependence of the strength and ductility of this steel were discussed and connected with the variation in the work hardening and dislocation activity with strain rate and cold rolling.  相似文献   

5.
The effects of Ni coating on the mechanical behaviors of single graphene sheet and their embedded Al matrix composites under axial tension are investigated using molecular dynamics (MD) simulation method. The results show that the Young's moduli and tensile strength of graphene obviously decrease after Ni coating. The results also show that the mechanical properties of Al matrix can be obviously increased by embedding a single graphene sheet. From the simulation, we also find that the Young's modulus and tensile strength of the Ni-coated graphene/Al composite is obviously larger than those of the uncoated graphene/Al composite. The increased magnitude of the Young's modulus and tensile strength of graphene/Al composite are 52.27% and 32.32% at 0.01 K, respectively, due to Ni coating. By exploring the effects of temperature on the mechanical properties of single graphene sheet and their embedded Al matrix composites, it is found that the higher temperature leads to the lower critical strain and tensile strength.  相似文献   

6.
In this paper, we employ the first-principle total energy method to investigate the effect of P impurity on mechanical properties of NiAl grain boundary(GB). According to "energy", the segregation of P atom in NiAlΣ5 GB reduces the cleavage energy and embrittlement potential, demonstrating that P impurity embrittles NiAlΣ5 GB. The first-principle computational tensile test is conducted to determine the theoretical tensile strength of NiAlΣ5 GB. It is demonstrated that the maximum ideal tensile strength of NiAlΣ5 GB with P atom segregation is 144.5 GPa, which is lower than that of the pure NiAlΣ5 GB(164.7 GPa). It is indicated that the segregation of P weakens the theoretical strength of NiAlΣ5 GB.The analysis of atomic configuration shows that the GB fracture is caused by the interfacial bond breaking. Moreover, P is identified to weaken the interactions between Al–Al bonds and enhance Ni–Ni bonds.  相似文献   

7.
敬秋民  吴强  柳雷  毕延  张毅  刘盛刚  徐济安 《中国物理 B》2012,21(10):106201-106201
Gold powder is compressed non-hydrostatically up to 127 GPa in a diamond anvil cell(DAC),and its angle dispersive X-ray diffraction patterns are recorded.The compressive strength of gold is investigated in a framework of the lattice strain theory by the line shift analysis.The result shows that the compressive strength of gold increases continuously with the pressure up to 106 GPa and reaches 2.8 GPa at the highest experimental pressure(127 GPa) achieved in our study.This result is in good agreement with our previous experimental result in a relevant pressure range.The compressive strength of gold may be the major source of the error in the equation-of-state measurement in various pressure environments.  相似文献   

8.
We report the experimental data of Hugoniot longitudinal sound velocity VL for natural (Mg0.92,Fe0.08)SiO3 enstatite sample at about 40-140 GPa, consisting of three new data and five previously reported data but revised by our new Hugoniot equation of state parameters. Three segments, separated by two discontinuities, appear in the VL-PH (shock pressure) plot. Analyses show that the first discontinuity at about 64 GPa, with a sharp increase of VL of about 21%, is judged to be a phase transition from enstatite to Pbnm perovskite (PV); while the second one at about 83 GPa, with a dramatic decrease of VL of about 23%, is likely caused by a subtle structural change from Pbnm PV to tetragonal PV, accompanied by material strength softening due to melting of oxygen sublattices. This strength softening evidence is obtained first from shock wave experiments, and probably has profound implications for probing into the origin of low seismic velocity anomaly in the Earth's lower mantle and thus constraining the geophysical and geochemical models for the Earth's lower mantle.  相似文献   

9.
<正>This paper employs a first-principles total-energy method to investigate the theoretical tensile strengths of bcc and fcc Fe systemically.It indicates that the theoretical tensile strengths are shown to be 12.4,32.7,27.5 GPa for bcc Fe,and 48.1,34.6,51.2 GPa for fcc Fe in the[001],[110]and[111]directions,respectively.For bcc Fe,the[001] direction is shown to be the weakest direction due to the occurrence of a phase transition from ferromagnetic bcc Fe to high spin ferromagnetic fee Fe.For fcc Fe,the[110]direction is the weakest direction due to the formation of an instable saddle-point ’bct structure’ in the tensile process.Furthermore,it demonstrates that a magnetic instability will occur under a tensile strain of 14%,characterized by the transition of ferromagnetic bcc Fe to paramagnetic fcc Fe. The results provide a good reference to understand the intrinsic mechanical properties of Fe as a potential structural material in the nuclear fusion Tokamak.  相似文献   

10.
Using first-principles density functional calculations, lattice stability of γ-Ni under [001], [110], and [111] uniaxial tensions and the effect of alloying elements Co and Re on the uniaxial tensile behavior of γ-Ni were studied in this paper.With elastic constants and phonon spectra calculations, we examined the mechanical stability and phonon stability of Ni during the uniaxial tensions along the three characteristic directions. The results show that the mechanical stability and phonon stability of a lattice occurs before the maximum stress–strain point under the [001] and [111] tension, respectively.The effects of Co and Re on the ideal tensile strength of γ-Ni show a significant directivity: Co and Re have little effect on the stresses in [001] and [111] directions, but increases the ideal strength of the system in the weakest uniaxial tensile direction. Moreover, the strengthening effect of Re is significantly better than that of Co. By further analyzing electronic structure, it is found that the effect of alloying elements on the uniaxial tensile behavior of γ-Ni comes from their interactions with host atoms.  相似文献   

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