The effect of pressure on structural, mechanical properties as well as the temperature dependence of thermodynamic properties of TiAl alloy are investigated by implementing first-principles calculations. The results s...The effect of pressure on structural, mechanical properties as well as the temperature dependence of thermodynamic properties of TiAl alloy are investigated by implementing first-principles calculations. The results show that the volume decrea-ses with the pressure increasing. We calculated the CtJ at various pressures and all the results satisfy mechanical stability crite-ria, thus the TiAl alloy is mechanically stable. The elastic constants？ bulk modulus and shear modulus calculated are well in a-greement with the calculated values at zero the pressure. The bulk modulus and shear modulus increase with the pressure in-creasing, which reflects the deformation resistance, and accordingly, deformation resistance can be strengthened with the in-crease of pressure. The brittle nature of TiAl alloy turns to ductile nature in 10 - 20 GPa . The Debye temperature, linear ther-mal expansion and heat capacity are calculated using the quasi-harmonic Debye model under the pressure ranging from 0 to 50 GPa and the temperature ranging from 0 to 1 000 K, which are useful to investigate the effect of temperature and pressure on thermodynamic parameters. Finally, electronic structure is calculated at various pressures,and it can be found that the peak intensity decreases with increasing pressure and the the strength of d-d orbital of Ti is weakened but the ductility is enhanced.展开更多
The separation of variables method was successfully used to resolve the spherically symmetric dynamic thermoelastic problem for a spherically isotropic elastic hollow sphere. Use of the integral transform can be avoid...The separation of variables method was successfully used to resolve the spherically symmetric dynamic thermoelastic problem for a spherically isotropic elastic hollow sphere. Use of the integral transform can be avoided by means of this method, which is also appropriate for an arbitrary thickness hollow sphere subjected to arbitrary thermal and mechanical loads. Numerical results are presented to show the dynamic stress responses in the uniformly heated hollow spheres.展开更多
In this paper, a general thermodynamic framework is developed to describe the thermo-chemo-mechanical interactions in elastic solids undergoing mechanical deformation, imbibition of diffusive chemical species, chemica...In this paper, a general thermodynamic framework is developed to describe the thermo-chemo-mechanical interactions in elastic solids undergoing mechanical deformation, imbibition of diffusive chemical species, chemical reactions and heat exchanges. Fully coupled constitutive relations and evolving laws for irreversible fluxes are provided based on entropy imbalance and stoichiometry that governs reactions. The framework manifests itself with a special feature that the change of Helmholtz free energy is attributed to separate contributions of the diffusion-swelling process and chemical reaction-dilation process. Both the extent of reaction and the concentrations of diffusive species are taken as independent state variables, which describe the reaction-activated responses with underlying variation of microstructures and properties of a material in an explicit way. A specialized isothermal formulation for isotropic materials is proposed that can properly account for volumetric constraints from material incompressibility under chemo-mechanical loadings, in which inhomogeneous deformation is associated with reaction and diffusion under various kinetic time scales. This framework can be easily applied to model the transient volumetric swelling of a solid caused by imbibition of external chemical species and simultaneous chemical dilation arising from reactions between the diffusing species and the solid.展开更多
基金National Natural Science Foundation of China(Nos.U1610123,51674226,51574207,51574206,51274175)International Cooperation Project of the Ministry of Science and Technology of China(No.2014DFA50320)+3 种基金Science and Technology Major Project of Shanxi Province(No.MC2016-06)International Science and Technology Cooperation Project of Shanxi Province(No.2015081041)Research Project Supported by Shanxi Scholarship Council of China(No.2016-Key 2)Transformation of Scientific and Technological Achievements Special Guide Project of Shanxi Province(No.201604D131029)
文摘The effect of pressure on structural, mechanical properties as well as the temperature dependence of thermodynamic properties of TiAl alloy are investigated by implementing first-principles calculations. The results show that the volume decrea-ses with the pressure increasing. We calculated the CtJ at various pressures and all the results satisfy mechanical stability crite-ria, thus the TiAl alloy is mechanically stable. The elastic constants？ bulk modulus and shear modulus calculated are well in a-greement with the calculated values at zero the pressure. The bulk modulus and shear modulus increase with the pressure in-creasing, which reflects the deformation resistance, and accordingly, deformation resistance can be strengthened with the in-crease of pressure. The brittle nature of TiAl alloy turns to ductile nature in 10 - 20 GPa . The Debye temperature, linear ther-mal expansion and heat capacity are calculated using the quasi-harmonic Debye model under the pressure ranging from 0 to 50 GPa and the temperature ranging from 0 to 1 000 K, which are useful to investigate the effect of temperature and pressure on thermodynamic parameters. Finally, electronic structure is calculated at various pressures,and it can be found that the peak intensity decreases with increasing pressure and the the strength of d-d orbital of Ti is weakened but the ductility is enhanced.
文摘The separation of variables method was successfully used to resolve the spherically symmetric dynamic thermoelastic problem for a spherically isotropic elastic hollow sphere. Use of the integral transform can be avoided by means of this method, which is also appropriate for an arbitrary thickness hollow sphere subjected to arbitrary thermal and mechanical loads. Numerical results are presented to show the dynamic stress responses in the uniformly heated hollow spheres.
基金supported by the National Natural Science Foundation of China(Grant No.11572227)Shenzhen Municipal Government through the Fundamental Research Project(Grant No.JCYJ20170307151049286)
文摘In this paper, a general thermodynamic framework is developed to describe the thermo-chemo-mechanical interactions in elastic solids undergoing mechanical deformation, imbibition of diffusive chemical species, chemical reactions and heat exchanges. Fully coupled constitutive relations and evolving laws for irreversible fluxes are provided based on entropy imbalance and stoichiometry that governs reactions. The framework manifests itself with a special feature that the change of Helmholtz free energy is attributed to separate contributions of the diffusion-swelling process and chemical reaction-dilation process. Both the extent of reaction and the concentrations of diffusive species are taken as independent state variables, which describe the reaction-activated responses with underlying variation of microstructures and properties of a material in an explicit way. A specialized isothermal formulation for isotropic materials is proposed that can properly account for volumetric constraints from material incompressibility under chemo-mechanical loadings, in which inhomogeneous deformation is associated with reaction and diffusion under various kinetic time scales. This framework can be easily applied to model the transient volumetric swelling of a solid caused by imbibition of external chemical species and simultaneous chemical dilation arising from reactions between the diffusing species and the solid.
