At present CALPHAD (CALculation of PHAse Diagram) technique is notcapable of predicting whether there exists intermediate compound,much less predicting the formulae, the number, and the meltingcongruence of intermedi-...At present CALPHAD (CALculation of PHAse Diagram) technique is notcapable of predicting whether there exists intermediate compound,much less predicting the formulae, the number, and the meltingcongruence of intermedi- ate compounds. To solve this problem, a newapproach called the phase diagram evaluation by pattern recognition(PDEPR) was improved. The micro-parameters. Such as the radius andthe electronegativity of the different features in multi-dimensionalspace.展开更多
We present our theoretical analysis and coarse- grained molecular dynamics （CGMD） simulation results to describe the mechanics of breakup of spherical vesi- cles driven by changes in spontaneous curvature. System- a...We present our theoretical analysis and coarse- grained molecular dynamics （CGMD） simulation results to describe the mechanics of breakup of spherical vesi- cles driven by changes in spontaneous curvature. System- atic CGMD simulations reveal the phase diagrams for the breakup and show richness in breakup morphologies. A the- oretical model based on Griffith fracture mechanics is devel- oped and used to predict the breakup condition.展开更多
The solid-solid phase transitions in the perovskite type layer materials(n-C_(12)H_(25)NH_3)_2ZnCl_4 (C_(12)Zn) and (n-C_(18)H_(37)NH_3)_2ZnCl_4 (C_(18)Zn) that are onekind of potential thermal storage material, were ...The solid-solid phase transitions in the perovskite type layer materials(n-C_(12)H_(25)NH_3)_2ZnCl_4 (C_(12)Zn) and (n-C_(18)H_(37)NH_3)_2ZnCl_4 (C_(18)Zn) that are onekind of potential thermal storage material, were synthesized and, at the same time, a series oftheir mixtures C_(12)Zn/C_(18)Zn were prepared. The experimental binary phase diagram ofC_(12)Zn/C_(18)Zn was established by means of differential scanning calorimetry (DSC) and X-raydiffraction. In the phase diagram a stable solid compound(n-C_(12)H_(25)NH_3)(n-C_(18)H_(37)NH_3)ZnCl_4(C_(12)C_(18)Zn) and two eutectoid invariants wereobserved. It is noticeable that the phase diagram contains solid solution ranges.dodecylammonium展开更多
Like Al3Sc,the Al30Dy7Zr3compound has an L12structure,implying that it could probably be used to improve the strength of aluminum alloys at elevated temperatures.Thus,it is extremely important to understand the phase ...Like Al3Sc,the Al30Dy7Zr3compound has an L12structure,implying that it could probably be used to improve the strength of aluminum alloys at elevated temperatures.Thus,it is extremely important to understand the phase relations of the Al–Dy–Zr system in the Al-rich corner.Firstly,the phase diagram of the Al–Dy binary system was re-assessed with the C15_Laves phase treated as a stoichiometric compound.Then,using the special quasirandom structure containing 16 atoms(SQS_16)to simulate Dy1-xZrx(x=0.25,0.5,and 0.75)hcp_A3 solid solutions,their enthalpies of mixing at 0 K were calculated by the first-principles method.Based on these results and the evaluated phase diagram in literature,the Dy–Zr binary system was optimized thermodynamically.Integrating the thermodynamic descriptions of the three constituent binary systems,the phase diagram of the Al–Dy–Zr ternary system in the Al-rich corner was optimized finally by coupling the first-principles calculation with the CALculation of PHAse Diagram method.A good agreementhas been reached between the calculated phase relations and the experimental results,which indicates that the current thermodynamic description is reasonable.展开更多
基金the National Natural Science Foundation of China (No. 50071009), the Foundation of Natural Science of Anhui Province 00046509, t
文摘At present CALPHAD (CALculation of PHAse Diagram) technique is notcapable of predicting whether there exists intermediate compound,much less predicting the formulae, the number, and the meltingcongruence of intermedi- ate compounds. To solve this problem, a newapproach called the phase diagram evaluation by pattern recognition(PDEPR) was improved. The micro-parameters. Such as the radius andthe electronegativity of the different features in multi-dimensionalspace.
文摘We present our theoretical analysis and coarse- grained molecular dynamics （CGMD） simulation results to describe the mechanics of breakup of spherical vesi- cles driven by changes in spontaneous curvature. System- atic CGMD simulations reveal the phase diagrams for the breakup and show richness in breakup morphologies. A the- oretical model based on Griffith fracture mechanics is devel- oped and used to predict the breakup condition.
基金This work was financially supported by the National Natural Science Foundation of China (No.50074003) the Hebei Natural Science Foundation of China (202139).]
文摘The solid-solid phase transitions in the perovskite type layer materials(n-C_(12)H_(25)NH_3)_2ZnCl_4 (C_(12)Zn) and (n-C_(18)H_(37)NH_3)_2ZnCl_4 (C_(18)Zn) that are onekind of potential thermal storage material, were synthesized and, at the same time, a series oftheir mixtures C_(12)Zn/C_(18)Zn were prepared. The experimental binary phase diagram ofC_(12)Zn/C_(18)Zn was established by means of differential scanning calorimetry (DSC) and X-raydiffraction. In the phase diagram a stable solid compound(n-C_(12)H_(25)NH_3)(n-C_(18)H_(37)NH_3)ZnCl_4(C_(12)C_(18)Zn) and two eutectoid invariants wereobserved. It is noticeable that the phase diagram contains solid solution ranges.dodecylammonium
基金supported by the National Natural Science Foundation of China (50971136)the Scholarship Award for Excellent Doctoral Student, Ministry of Education of China (1343-71134001013)
文摘Like Al3Sc,the Al30Dy7Zr3compound has an L12structure,implying that it could probably be used to improve the strength of aluminum alloys at elevated temperatures.Thus,it is extremely important to understand the phase relations of the Al–Dy–Zr system in the Al-rich corner.Firstly,the phase diagram of the Al–Dy binary system was re-assessed with the C15_Laves phase treated as a stoichiometric compound.Then,using the special quasirandom structure containing 16 atoms(SQS_16)to simulate Dy1-xZrx(x=0.25,0.5,and 0.75)hcp_A3 solid solutions,their enthalpies of mixing at 0 K were calculated by the first-principles method.Based on these results and the evaluated phase diagram in literature,the Dy–Zr binary system was optimized thermodynamically.Integrating the thermodynamic descriptions of the three constituent binary systems,the phase diagram of the Al–Dy–Zr ternary system in the Al-rich corner was optimized finally by coupling the first-principles calculation with the CALculation of PHAse Diagram method.A good agreementhas been reached between the calculated phase relations and the experimental results,which indicates that the current thermodynamic description is reasonable.
