Understanding the local structure and thermophysical behavior of Mg-La liquid alloys via machine learning potential

The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.

PREDICTION OF THE MIXING ENTHALPIES OF BINARY LIQUID ALLOYS BY MOLECULAR INTERACTION VOLUME MODEL

The mixing enthalpies of 23 binary liquid alloys are calculated by molecular interaction volume model （MIVM）, which is a two-parameter model with the partial molar infinite dilute mixing enthalpies. The predicted values are in agreement with the experimental data and then indicate that the model is reliable and convenient.

PREDICTION ON THE THERMODYNAMIC PROPERTIES OF TERNARY LIQUID ALLOYS BY MODIFIED COORDINATION EQUATION

The coordination numbers in the Molecular Interaction Volume Model can be calcu-lated from the common physical quantities of pure matters.A significant advantage ofthe model lies in its ability to predict the thermodynamic properties of ternary liqmdalloys using only the binary infinite dilute activity coefficients,and the predicted values are in good agreement with the experimental data of ternary liquid alloys,whichshows that the model is reliable,convenient and economic.

PREDICTION ON THERMODYNAMIC PROPERTIES OF TERNARY LIQUID ALLOYS FROM WILSON EQUATION

An attempt was made on applying the Wilson equation to predict the thermodynamic proper- ties of ternary liquid alloys.The activity of each component in ternary liquid alloys was found to be conveniently calculated from the equation with the related binary bimolecular interaction parameters.The calculated values are in fair agreement with experimental data,and are veri- fied to be reliable by the criterion of classical thermodynamics.

THE FACTORS AFFECTING ENTROPY OF MIXING OF LIQUID ALLOY SYSTEMS

A modified Miedema model using four atomic parameters and pattern recognition or artificial neural network has been used to study the factors that affect the entropy of mixing of liquid binary alloy systems. It has been found that the systems with larger electronegativity difference (△Φ) usuallg have negative △Sxs of mixing, while the systems with larger valence electron density difference(denoted by △n) and small △Φ usually have positive △Sxs of mixing. The artificial neural network-atomic parameter method can be used to predict the △Sxs of binary alloy systems consisting of non-transition elements.

Simulation study on non-linear effects of initial melt temperatures on microstructures during solidification process of liquid Mg_7Zn_3 alloy

The non-linear effects of different initial melt temperatures on the microstructure evolution during the solidification process of liquid Mg7Zn3 alloys were investigated by molecular dynamics simulation, The microstructure transformation mechanisms were analyzed by several methods. The system was found to be solidified into amorphous structures from different initial melt temperatures at the same cooling rate of 1×10^12 K/s, and the 1551 bond-type and the icosahedron basic cluster （12 0 12 0 ） played a key role in the microstructure transition. Different initial melt temperatures had significant effects on the final microstructures. These effects only can be clearly observed below the glass transition temperature Tg; and these effects are non-linearly related to the initial melt temperatures, and fluctuated in a certain range. However, the changes of the average atomic energy of the systems are still linearly related with the initial melt temperatures, namely, the higher the initial melt temperature is, the more stable the amorphous structure is and the stronger the glass forming ability will be.

Enthalpy of Mixing of Liquid Al-Cr and Cr-Ni Alloys

The partial and the integral enthalpies of mixing of liquid Al-Cr and Ni-Cr binary alloys have been determined by high temperature isoperibolic calorimetry at 1723±5 K and 1729±5 K, respectively. The results were analytically described by the thermodynamically adapted power series (TAPS). The enthalpies of mixing values for both binary liquid melts are small and negative and in good agreement with the available literature data. Minima of the mixing enthalpies of liquid Al-Cr and Ni-Cr alloys are -7.0 kJ·mol-1 at 46 at. pct Cr and -3.0 kJ·mol-1 at 37 at. pct Cr, respectively.

Prediction of Activities in Fe-Based Ternary Liquid Alloys by Hoch-Arpshofen Model

Thermodynamic properties for an alloy system play an important role in the materials science and engineer- ing. Therefore, theoretical calculations having the flexibility to deal with complexity are very useful and have scien- tific meaning. The Hoch-Arpshofen model was deduced from physical principles and is applicable to binary, ternary and larger system using its binary interaction parameters only. Calculations of the activities of Fe-based liquid alloys are calculated using Hoch-Arpshofen model from data on the binary subsystems. Results for the activities for Fe-Au- Ni, Fe-Cr-Ni, Fe-Co-Cr and Fe-Co-Ni systems at required temperature are presented by Hoch-Arpshofen model. The average relative errors of prediction are 7.8%, 4.5%, 4.9~ and 2.7%, respectively. It shows that the calcu- lated results are in good agreement with the experimental data except Fe-Au-Ni system, which exhibits strong inter- action between unlike atoms. The model provides a simple, reliable and general method for calculating the activities for Fe-based liquid alloys.

Prediction of Surface Tensions of Pure Liquid Metals and Alloys

The surface tensions of pure liquid metals were estimated by using the artificial neural network method. Based on Butler's equation the surface tensions of some liquid Sn-, Ag-, Cu-based binary alloys were calculated from surface tensions of pure components and thermodynamic parameters of liquid alloys using a well designed computer program with C++ language, named STCBE. The agreement between calculated values and experimental data was excellent. The surface tensions of binary liquid Cu-RE(RE: Ce, Pr, Nd) alloys at 1400 K were predicted therewith.

Ordering in liquid and its heredity impact on phase transformation of Mg-Al-Ca alloys

It is a long-sought goal to achieve desired mechanical properties through tailoring phase formation in alloys,especially for complicated multi-phase alloys.In fact,unveiling nucleation of competitive crystalline phases during solidification hinges on the nature of liquid.Here we employ ab initio molecular dynamics simulations(AIMD)to reveal liquid configuration of the Mg-Al-Ca alloys and explore its effect on the transformation of Ca-containing Laves phase from Al2Ca to Mg_(2)Ca with increasing Ca/Al ratio(rCa/Al).There is structural similarity between liquid and crystalline phase in terms of the local arrangement environment,and the connection schemes of polyhedras.The forming signature of Mg_(2)Ca,as hinted by the topological and chemical short-range order originating from liquid,ascends monotonically with increasing rCa/Al.However,Al_(2)Ca crystal-like order increase at first and then decrease at the crossover of rCa/Al=0.74,corresponding to experimental composition of phase transition from Al_(2)Ca to Mg_(2)Ca.The origin of phase transformation across different compositions lies in the dense packing of atomic configurations and preferential bonding of chemical species in both liquid and solid.The present finding provides a feasible scenario for manipulating phase formation to achieve high performance alloys by tailoring the crystal-like order in liquid.

Determination of Diffusion Coefficient of Active Component in Liquid Alloy with Molten Salt Electrochemical Methods

Electrochemical methods for determination of diffusion coefficients of an active component in liquid alloyor in molten salt are presented and compared between them each other. Their applicability and the limits ofapplication are demonstrated.

STRUCTURE OF LIQUID Al-Si ALLOYS

In the light of DSC, electronic microprobe and X-ray diffration analyses of the melt-spinning ribbons and the structures of liquid hypoeutectic Al-7%Si, euteclic Al-12.7%Si and hypereutectic A1-18%Si alloys have been investigated. The results show that the Al-Si clusters in liquid hypoeutectic Al-Si alloy, the Si-Si clusters in liquid eutectic and hypereutectic Al-Si alloys exist at low temperatures, however, the size of clusters decreases gradurally with increasing temperature. This process in which inhomogeneous liquid turns into homogeneous one happens in a range of temperatures.

Effect of Cerium on the Viscosity of Liquid Fe-C Alloy of Eutectic Content

The viscosities of liquid Fe-4.30C and Fe-4.30C-Ce alloys were measured by oscillating crucible viscometer. The results show that viscosity of Fe-4.30C alloy changes from 5.50 to 8.30 MPa·s when the liquid is cooled from 1425 ℃ to the melting point. The abnormity of viscosity of Fe-4.30C alloy near the melting point is reasonable due to the formation of graphite. The addition of cerium especially with content higher than 0.21% causes an evidently decrease in viscosity for eutectic alloy resulting from increase of free volume and size decrease of atom cluster in the liquids. It can be concended that the existence of C-Ce compound contributes to the discontinuous of viscosity at 1340～1370 ℃ for the Fe-4.30C-Ce alloy by experinments with differential scanning calorimeter.

Application of the Embedded-atom Method to Liquid Binary Cu-Ni Alloys

A simple analytic embedded-atom model of monoatoms that includes more than nearest neighbours has been extended to study properties of binary liquid Cu-Ni alloys, here the two-body potential between different species of atoms is taken as a function of the two-body potential for the pure metals with a unique form which yields alloy models with the same invariance to electron density transformations as monoatomic models. Faber-Ziman structure factors have been computed by molecular dynamics simulation on the base of this model. The results are in good agreement with experimental data given by Waseda, thus supporting the overall validity of the approach, especially for cross potential of Cu-Ni pair. Further, a detailed description of structure of binary liquid Cu-Ni alloys with different compositions have been performed using pair analysis and bond orientational order method etc., and then the chemical short range order has also been examined to reveal the structural characterization.

Liquid State Undercoolability and Crystal Growth Kinetics of Ternary Ni-Cu-Sn Alloys

The liquid state undercoolability and crystal growth kinetics of ternary Ni-5%Cu-5%Sn and Ni-10%Cu-10%Sn alloys are investigated by the glass fluxing method. In these two alloys, experimental maximum undercoolings of 304 K （0.18TL ） and 286K （0.17TL ） are achieved and the dendritic growth velocities attain 39.8 and 25.1 m/s, respectively. The transition of morphology from coarse dendrite into equiaxed structure occurs and the grain size of the a （Ni） phase decreases remarkably when the undercooling increases. Both the lattice constant and microhardness increase obviously with the enhancement of undercooling. The enrichment of Cu and Sn solute contents reduces the dendritic growth velocity, while enhances the lattice constant and microhardness of a （Ni） phase.

Study of Thermodynamics of Liquid Noble-Metals Alloys Through a Pseudopotential Theory

The Gibbs-Bogoliubov （GB） inequality is applied to investigate the thermodynamic properties of some equiatomic noble metal alloys in liquid phase such as Au-Cu, Ag-Cu, and Ag-Au using well recognized pseudopotential formalism. For description of the structure, well known Percus-Yevick （PY） hard sphere model is used as a reference system. By applying a variation method the best hard core diameters have been found which correspond to minimum free energy. With this procedure the thermodynamic properties such as entropy and heat of mixing have been computed. The influence of local field correction function viz; Hartree （H）, Taylor （T）, lehimaru-Utsumi （IU）, Farid et al. （F）, and Sarkar et al. （S） is also investigated. The computed results of the excess entropy compares favourably in the case of liquid alloys while the agreement with experiment is poor in the case of heats of mixing. This may be due to the sensitivity of the heats of mixing with the potential parameters and the dielectric function.

Studying Cu Alloy Corrosion Products in Cooling Liquid

The effect of cooling liquid used for heat exchangers on the Cu alloy corrosion products has been examined using potential-time measurements under applied current condition (anodizing), potentiodynamic polarization, X-ray diffraction (XRD) and infrared spectroscopy (IR) The corrosion products formed on the Cu alloy surface during anodizing, are Cu2O, Cu2(OH)3Cl, and Cu2S. NaCl is detected in the corrosion products. The film formation depends on the applied current and the shift of potential to nobler direction indicates its formation progress.

Modeling of Coalescence and Separation of Liquid Droplets During Solidification of Immiscible Alloys

Directional solidification methods are being used f or in-situ production of metallic immiscible composites. A quantitative understa nding of the dynamic behavior and growth kinetics of the nucleated second phase during solidification is necessary to produce homogeneous dispersion in solidifi ed composites. This paper presents a mathematical model for describing the grow th of nucleated dispersed phase in the two-liquid phase region ahead of the sol idification front and the entrapment of these droplets by the moving solid-liqu id interface in vertical unidirectional solidification systems. The model has t wo components. A macro-heat transfer model for describing the temperature prof iles and the rate of advance of the solidification front. The dynamic behavior and coalescence and growth of nucleated droplets in the two-liquid phase region under the influence of effective gravity and thermocapillary forces were repres ented through the solution the droplet momentum and mass conservation equations in particle space. These two components of the models were coupled through a sp ecial algorithm for tracking the particle location and size with respect to movi ng solidification front in the solidification time scale. The model is used to study the particle size distribution in unidirectional solidified Zn-Bi hypermo notectic alloys at reduced gravity conditions. It has been found that the parti cle size and distribution in the solidified alloy depends on solidification rate and the ratio of effective gravity to thermocapillary forces. It was also foun d that uniform dispersion could only be obtained in a very narrow range of effec tive gravity values near zero gravity. The model predictions were compared agai nst experimental measurements obtained at different effective gravity conditions in a novel unidirectional solidification apparatus that uses electromagnetic fo rces to modulate gravitational forces. The model was found to reasonably predic t the experimentally measured particle size and distribution over the entire ran ge of effective gravity investigated as well as gravity conditions for settling and flotation of the second phase during solidification. The practical signific ance of these findings will be discussed.

Liquid metal in prohibiting polysulfides shuttling in metal sulfides anode for sodium-ion batteries

Metal sulfides are a class of promising anode materials for sodium-ion batteries(SIBs)owing to their high theoretical specific capacity.Nevertheless,the reactant products(polysulfides)could dissolve into electrolyte,shuttle across separator,and react with sodium anode,leading to severe capacity loss and safety concerns.Herein,for the first time,gallium(Ga)-based liquid metal(LM)alloy is incorporated with MoS_(2)nanosheets to work as an anode in SIBs.The electron-rich,ultrahigh electrical conductivity,and self-healing properties of LM endow the heterostructured MoS_(2)-LM with highly improved conductivity and electrode integrity.Moreover,LM is demonstrated to have excellent capability for the adsorption of polysulfides(e.g.,Na_(2)S,Na_(2)S_(6),and S_(8))and subsequent catalytic conversion of Na_(2)S.Consequently,the MoS_(2)-LM electrode exhibits superior ion diffusion kinetics and long cycling performance in SIBs and even in lithium/potassium-ion battery(LIB/PIB)systems,far better than those electrodes with conventional binders(polyvinylidene difluoride(PVDF)and sodium carboxymethyl cellulose(CMC)).This work provides a unique material design concept based on Ga-based liquid metal alloy for metal sulfide anodes in rechargeable battery systems and beyond.

LOCAL STRUCTURE OF SUPERCOOLED LIQUID Ni80P20 ALLOY

Local arrangement of atoms in supercooled liquid Ni_(80)P_(20) alloy has been investigated by using NPT-MD simulation techniques based on the effective pair Potentials derived for Ni-P system. Bond-orientational order, the long-range correlation function and symmetrical parameters by pair-analysis approach have been calculated for supercooled liquid Ni_(80)P_(20) alloy. Results show. that in case of Ni_(80) .P_(20) alloy, the local structure is all random-like whether the centre of cluster is located at atoms Ni or P. It indicates that the icosahedral symmetry is not the unique model to describe the microstructure in supercooled liquid metals.