Al_(2)O_(3)and Ga_(2)O_(3)exhibit numerous crystal phases with distinct stabilities and materialproperties.However,the phase transitions among thosematerialsare typicallyundesirable in industrial applications,making i...Al_(2)O_(3)and Ga_(2)O_(3)exhibit numerous crystal phases with distinct stabilities and materialproperties.However,the phase transitions among thosematerialsare typicallyundesirable in industrial applications,making it imperative to elucidate the transition mechanisms between these phases.The configurational similarities between Al_(2)O_(3)and Ga_(2)O_(3)allow for the replication of phase transition pathways between these materials.In this study,we investigate the potential phase transition pathway of alumina from the 0-phase to the α-phase using stochastic surface walking global optimization based on global neural network potentials,while extending an existing Ga_(2)O_(3)phase transition path.Through this exploration,we identify a novel single-atom migration pseudomartensitic mechanism,which combines martensitic transformation with single-atom diffusion.This discovery offers valuable insights for experimental endeavors aimed at stabilizing alumina in transitional phases.展开更多
The phase transition of tungsten(W)under high pressures was investigated with molecular dynamics simulation.The structure was characterized in terms of the pair distribution function and the largest standard cluster a...The phase transition of tungsten(W)under high pressures was investigated with molecular dynamics simulation.The structure was characterized in terms of the pair distribution function and the largest standard cluster analysis(LSCA).It is found that under 40−100 GPa at a cooling rate of 0.1 K/ps a pure W melt first crystallizes into the body-centred cubic(BCC)crystal,and then transfers into the hexagonal close-packed(HCP)crystal through a series of BCC−HCP coexisting states.The dynamic factors may induce intermediate stages during the liquid−solid transition and the criss-cross grain boundaries cause lots of indistinguishable intermediate states,making the first-order BCC−HCP transition appear to be continuous.Furthermore,LSCA is shown to be a parameter-free method that can effectively analyze both ordered and disordered structures.Therefore,LSCA can detect more details about the evolution of the structure in such structure transition processes with rich intermediate structures.展开更多
Calculations have been performed to investigate the pressure-induced solid-solid phase transitions and the mechanical stability for three zinc-blende II-VI semiconductor compounds： ZnS, ZnSe, ZnTe by ab initio plane-...Calculations have been performed to investigate the pressure-induced solid-solid phase transitions and the mechanical stability for three zinc-blende II-VI semiconductor compounds： ZnS, ZnSe, ZnTe by ab initio plane-wave pseudopotential density functional theory （DFT）. Using the generalized gradient approximation （GGA） for exchange and correlation in the scheme of Perdew-Wang 1991 （P Wgl ）, the ground state properties and equation of state are obtained, which are well consistent with the experimental data available and other calculations. On the basis of the forth-order Birch-Murnaghan equation of states, the transition pressures Pt are determined through the analysis of enthalpy variation with pressure. A linear-response approach is used to calculate the frequencies of the phonon dispersion. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the vibrational contribution to the Helmholtz free energy （F）, enthedpy （H）, entropy （S）, and the heat capacity （Cv ） are also successfully obtained.展开更多
An aluminum extrusion process is mainly used to fabricate long tubes, beams and rods for various applications. However, this process has a high production cost due to the need for investment of high-pressure machinery...An aluminum extrusion process is mainly used to fabricate long tubes, beams and rods for various applications. However, this process has a high production cost due to the need for investment of high-pressure machinery. The objective of this work is to develop a new semi-solid extrusion process using semi-solid slurry at low solid fractions. A laboratory extrusion system was used to fabricate aluminum rods with the diameter of 12 ram. The semi-solid metal process used in this study was the gas induced semi-solid （GISS） technique. To study the feasibility of the GISS extrusion process, the effects of extrusion parameters such as plunger speed and solid fi-action on the extrudability, microstructure, and mechanical properties of extruded samples were investigated. The results show that the plunger speed and solid fraction of the semi-solid metal need to be carefully controlled to produce complete extruded parts.展开更多
基金supported by the National Natural Science Foundation of China(No.12188101,No.22122301,No.22033003,No.91745201,No.91945301,No.92145302,and No.92061112)the Fundamental Research Funds for the Central Universities(20720220011)+1 种基金the National Key Research and Devel-opment Program of China(2018YF A0208600)the Tencent Foundation for XPLORER PRIZE.
文摘Al_(2)O_(3)and Ga_(2)O_(3)exhibit numerous crystal phases with distinct stabilities and materialproperties.However,the phase transitions among thosematerialsare typicallyundesirable in industrial applications,making it imperative to elucidate the transition mechanisms between these phases.The configurational similarities between Al_(2)O_(3)and Ga_(2)O_(3)allow for the replication of phase transition pathways between these materials.In this study,we investigate the potential phase transition pathway of alumina from the 0-phase to the α-phase using stochastic surface walking global optimization based on global neural network potentials,while extending an existing Ga_(2)O_(3)phase transition path.Through this exploration,we identify a novel single-atom migration pseudomartensitic mechanism,which combines martensitic transformation with single-atom diffusion.This discovery offers valuable insights for experimental endeavors aimed at stabilizing alumina in transitional phases.
基金Projects(51661005,U1612442)supported by the National Natural Science Foundation of ChinaProject(QKHJC[2017]1025)supported by the Natural Science Foundation of Guizhou Province,ChinaProject(2018JJ3560)supported by the Natural Science Foundation of Hunan Province,China。
文摘The phase transition of tungsten(W)under high pressures was investigated with molecular dynamics simulation.The structure was characterized in terms of the pair distribution function and the largest standard cluster analysis(LSCA).It is found that under 40−100 GPa at a cooling rate of 0.1 K/ps a pure W melt first crystallizes into the body-centred cubic(BCC)crystal,and then transfers into the hexagonal close-packed(HCP)crystal through a series of BCC−HCP coexisting states.The dynamic factors may induce intermediate stages during the liquid−solid transition and the criss-cross grain boundaries cause lots of indistinguishable intermediate states,making the first-order BCC−HCP transition appear to be continuous.Furthermore,LSCA is shown to be a parameter-free method that can effectively analyze both ordered and disordered structures.Therefore,LSCA can detect more details about the evolution of the structure in such structure transition processes with rich intermediate structures.
基金Support by the National Natural Science Foundation of China under Grant No.10776022the National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics and the Specialized Research Fund for the Doctoral Program of Higher Education under Grant No.20090181110080
文摘Calculations have been performed to investigate the pressure-induced solid-solid phase transitions and the mechanical stability for three zinc-blende II-VI semiconductor compounds： ZnS, ZnSe, ZnTe by ab initio plane-wave pseudopotential density functional theory （DFT）. Using the generalized gradient approximation （GGA） for exchange and correlation in the scheme of Perdew-Wang 1991 （P Wgl ）, the ground state properties and equation of state are obtained, which are well consistent with the experimental data available and other calculations. On the basis of the forth-order Birch-Murnaghan equation of states, the transition pressures Pt are determined through the analysis of enthalpy variation with pressure. A linear-response approach is used to calculate the frequencies of the phonon dispersion. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the vibrational contribution to the Helmholtz free energy （F）, enthedpy （H）, entropy （S）, and the heat capacity （Cv ） are also successfully obtained.
基金the financial supports from Prince of Songkla University (Contract number AGR530031M)
文摘An aluminum extrusion process is mainly used to fabricate long tubes, beams and rods for various applications. However, this process has a high production cost due to the need for investment of high-pressure machinery. The objective of this work is to develop a new semi-solid extrusion process using semi-solid slurry at low solid fractions. A laboratory extrusion system was used to fabricate aluminum rods with the diameter of 12 ram. The semi-solid metal process used in this study was the gas induced semi-solid （GISS） technique. To study the feasibility of the GISS extrusion process, the effects of extrusion parameters such as plunger speed and solid fi-action on the extrudability, microstructure, and mechanical properties of extruded samples were investigated. The results show that the plunger speed and solid fraction of the semi-solid metal need to be carefully controlled to produce complete extruded parts.
