The effect of pressure on solidification structure formation in metal castings has been reviewed and explicitly expressed by thermodynamic relationships. In particular, pressure effects on phase diagrams, nucleation and growth, interfacial energy and diffusion coefficient are considered and analysed. Well known formulae and some new explicit relations are presented and discussed. Practical manifestations of the effect of pressure in casting structure formation are discussed.

Effect of pressure on solidification of metallic materials

First-principles calculations on Mg/Al4C3 interfaces

First-principles study of Mg/Al 2 MgC 2 heterogeneous nucleation interfaces

Self-healing silicon-sodium alginate-polyaniline composites originated from the enhancement hydrogen bonding for lithium-ion battery: A combined simulation and experiment study

Using periodic density functional theory approaches, the thermodynamic stability of solid–solid interfaces generated during the conversion reaction of copper oxide which is a promising electrode material is investigated. Previous experimental results showed that conversion reactions generate a huge proportion of solid–solid interfaces among Cu2O–Cu, Li2O–Cu and Cu2O–Li2O. Interface grand potentials as a function of the voltage against Li|Li+ were computed in order to determine the chemical composition of the most stable interfaces. Then a structural model of the electrode material is proposed, based on the works of adhesion of the most stable systems identified in the first step.

First principles calculations of solid–solid interfaces: an application to conversion materials for lithium-ion batteries

AlP is heterogeneous nucleation substrate of primary Si in hypereutectic Al–Si alloys, while studies on the nucleation mechanism at atomic level are absent The pseudopotential-based DFT calculations have been carried out to investigate the atomic and electronic structure, bonding and adhesion of the AlP/Si interface In total, eight geometries have been investigated, in which the interfacial stacking sequence is different The favorable interfaces can be deduced for the reason that adhesive interface energies (Wad) are different, which cannot be obtained from the traditional mismatch theory The interfacial density of states and Mulliken population are also investigated It is found that the main bond between AlP and Si is covalent Al–Si or P–Si bond, accompanying some ionic characteristic

First-principle study of the AlP/Si interfacial adhesion

Pressure effect on the structural transition of liquid Au

The pair correlation function and the viscosity of liquid Al have been calculated based on the two different EAM inter-atomic potential namely those by Mei and Mishin. The detailed comparison between experiment and simulation results has been made to explore the suitability of the two inter-atomic potential to describe the structure and transport property of liquid Al. The results show that calculated pair correlation function by the two EAM potential agrees well with Waseda’s X-ray diffraction measurement, indicating the short range order in liquid Al can be described well. The viscosity value calculated with NEMD method by Mei potential agrees semi-qualitatively with our experimental data; while Mishin potential consistently overestimate the experimental measurement in all temperature region. This present work is beneficial to further explore the microstructure and transport properties of liquid Al.

Xiangfa Liu

Papers

First-principle study of the AlP/Si interfacial adhesion

Pressure effect on the structural transition of liquid Au

The structure and transport property of liquid Al with different EAM model

The molecular dynamics simulation of structure and transport properties of sheared super-cooled liquid metal