ترغب بنشر مسار تعليمي؟ اضغط هنا

Re-entrant melting of sodium, magnesium, and aluminum: General trend

82   0   0.0 ( 0 )
 نشر من قبل Qi-Jun Hong
 تاريخ النشر 2019
  مجال البحث فيزياء
والبحث باللغة English




اسأل ChatGPT حول البحث

Re-entrant melting (in which a substances melting point starts to decrease beyond a certain pressure) is believed to be an unusual phenomenon. Among the elements, it has so far only been observed in a very limited number of species, e.g., the alkali metals. Our density functional theory calculations reveal that this behavior actually extends beyond alkali metals to include magnesium, which also undergoes re-entrant melting, though at the much higher pressure of ~300 GPa. We find that the origin of re-entrant melting is the faster softening of interatomic interactions in the liquid phase than in the solid, as pressure rises. We propose a simple approach to estimate pressure-volume relations and show that this characteristic softening pattern is widely observed in metallic elements. We verify this prediction in the case of aluminum by finding re-entrant melting at ~4000 GPa. These results suggest that re-entrant melting may be a more universal feature than previously thought.



قيم البحث

اقرأ أيضاً

Confinement can have a dramatic effect on the behavior of all sorts of particulate systems and it therefore is an important phenomenon in many different areas of physics and technology. Here, we investigate the role played by the softness of the conf ining potential. Using grand canonical Monte Carlo simulations, we determine the phase diagram of three-dimensional hard spheres that in one dimension are constrained to a plane by a harmonic potential. The phase behavior depends strongly on the density and on the stiffness of the harmonic confinement. Whilst we find the familiar sequence of confined hexagonal and square-symmetric packings, we do not observe any of the usual intervening ordered phases. Instead, the system phase separates under strong confinement, or forms a layered re-entrant liquid phase under weaker confinement. It is plausible that this behavior is due to the larger positional freedom in a soft confining potential and to the contribution that the confinement energy makes to the total free energy. The fact that specific structures can be induced or suppressed by simply changing the confinement conditions (e.g. in a dielectrophoretic trap) is important for applications that involve self-assembled structures of colloidal particles.
We studied the phase behavior of charged and sterically stabilized colloids using confocal microscopy in a less polar solvent (dielectric constant 5.4). Upon increasing the colloid volume fraction we found a transition from a fluid to a body centered cubic crystal at 0.0415+/-0.0005, followed by re-entrant melting at 0.1165+/-0.0015. A second crystal of different symmetry, random hexagonal close-packed, was formed at a volume fraction around 0.5, similar to that of hard spheres. We attribute the intriguing phase behavior to particle interactions that depend strongly on volume fraction, mainly due to changes in the colloid charge. In this low polarity system the colloids acquire charge through ion adsorption. The low ionic strength leads to fewer ions per colloid at elevated volume fractions and consequently a density-dependent colloid charge.
We present a rigorous analysis of the Magnesium Aluminum Chloro Complex (MACC) in tetrahydrofuran (THF), one of the few electrolytes that can reversibly plate and strip Mg. We use emph{ab initio} calculations and classical molecular dynamics simulati ons to interrogate the MACC electrolyte composition with the goal of addressing two urgent questions that have puzzled battery researchers: emph{i}) the functional species of the electrolyte, and emph{ii}) the complex equilibria regulating the MACC speciation after prolonged electrochemical cycling, a process termed as conditioning, and after prolonged inactivity, a process called aging. A general computational strategy to untangle the complex structure of electrolytes, ionic liquids and other liquid media is presented. The analysis of formation energies and grand-potential phase diagrams of Mg-Al-Cl-THF suggests that the MACC electrolyte bears a simple chemical structure with few simple constituents, namely the electro-active species MgCl$^+$ and AlCl$_4^-$ in equilibrium with MgCl$_2$ and AlCl$_3$. Knowledge of the stable species of the MACC electrolyte allows us to determine the most important equilibria occurring during electrochemical cycling. We observe that Al deposition is always preferred to Mg deposition, explaining why freshly synthesized MACC cannot operate and needs to undergo preparatory conditioning. Similarly, we suggest that aluminum displacement and depletion from the solution upon electrolyte resting (along with continuous MgCl$_2$ regeneration) represents one of the causes of electrolyte aging. Finally, we compute the NMR shifts from shielding tensors of selected molecules and ions providing fingerprints to guide future experimental investigations.
158 - Stefano Mossa 2018
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore critical. By us ing molecular dynamics simulation, we clarify theoretically and numerically the effect of confinement at the nanoscale on the static and dynamic properties of an ionic liquid. In particular, we focus on the interplay among the size of the ions, the slit pore width, and the length scale associated to the long-range organization of polar and apolar domains present in the bulk material. By modulating both the temperature and the extent of the confinement, we demonstrate the existence of a complex reentrant phase behavior, including isotropic liquid and liquid-crystal-like phases with different symmetries. We show how these changes impact the relative organization of the ions, with substantial modifications of the Coulombic ordering, and their dynamical state. In this respect, we reveal a remarkable decoupling of the dynamics of the counterions, pointing to very different roles played by these in charge transport under confinement. We finally discuss our findings in connection with very recent experimental and theoretical work.
176 - R. Zeng , J. L Wang , L. Lu 2008
Three first order magnetic phase transitions (FOMT) have been detected at TCPr, TNinter and TCinter over the temperature range from 5 K to 340 K at fields up to 9 T in PrMn1.4Fe0.6Ge2, and the magnetocaloric effect (MCE) around these transitions eval uated. The MCE of two FOMT from planar antiferromagnetism (AFl) to c-axis ferromagnetism (Fmc) around 168 K, and from the Fmc state to the c-axis AFmc state around 157 K have acceptable values compared with those of existing MCE systems. A giant magnetocaloric effect (GMCE) has been observed around 25.5 K associated with the field-induced FOMT from the AFmc to the Fmc+F(Pr) state with an additional Pr magnetic contribution. The MCE value 29.1 J/kg K with field change 7 T is comparable to and even larger than reported values for the best-performed MCE materials. In particular, the giant MCE value of 12.3 J/kg K obtained for the relatively small field change from 0 to 1 T is very beneficial for applications, and this, together with the small magnetic and thermal hysteresis, suggests that PrMn1.4Fe0.6Ge2 may be a promising candidate for magnetic refrigeration applications in the hydrogen liquefication temperature range.
التعليقات
جاري جلب التعليقات جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
mircosoft-partner

هل ترغب بارسال اشعارات عن اخر التحديثات في شمرا-اكاديميا