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The strain rate exerts a profound influence on the mechanical characteristics of nanomaterials. To investigate this phenomenon, the molecular dynamics approach was employed to examine the impact of uniaxial compression along the [100] crystallographic direction in monocrystalline Al. The purpose of this research was to determine the differences in reactions observed during the elastic and plastic phases. It employed the Embedded Atom Method (EAM) as well as the Modified Embedded Atom Method (MEAM) potentials at 300 K. A comparative analysis of the outcomes from these potentials demonstrated considerable disparities. The results encompassed the percentage distribution of crystal structures (fcc, hcp, bcc, and others) as well as their atomic configurations. Several analytical factors were examined, including the strain-stress curve, the radial distribution function (RDF), the common neighbor analysis (CAN). The applied MEAM potential represents a subsequent occurrence of transitions following EAM, encompassing both increasing and decreasing phase transitions.

The research on tolerance stress in aluminum alloys is focused on examining the mechanical behavior of τ4-Al3FeSi2 and τ12-Al3Fe2Si phases during [001] compression and their structural evolution. The use of MD computational bond length measurements allows for a comparison to be made with previous studies on tensile deformation. The simulations were performed at a constant strain rate of 21×1010 s-1, using NPT conditions (isothermal-isobaric), with approximately 20,000 atoms, 1 atmosphere of pressure, and 300 K temperature, using a Nosé-Hoover thermostat. Under periodic boundary conditions, the Modified Embedded Atoms Method (MEAM) potential was applied to all 3D faces, and the average bond length behavior between Al, Fe, and Si was calculated. A comprehensive investigation is carried out to explore the properties of these phases, including a detailed structural analysis at the atomic scale. This paper presents a comprehensive analysis of how changes in compound concentration affect mechanical behavior during compression. The average bond length varies depending on the applied stress axis, and it demonstrates good agreement with literature data. The mechanical deformations alter the behavior of atomic phases, as discussed in detail in the conclusion.

Aluminum-Iron-Silicon (Al-Fe-Si) alloys are extremely applied in many specific industries, such as aerospace and automobiles. Their atomic concentration influences the mechanical behavior of the investigated τ4-Al3Fe2Si and τ12-Al3FeSi2 phases. The uniaxial-tensile deformation is used to compare their structural evolution under the same conditions.Atomic displacement and mechanical behavior have an interest in the elastic and plastic areas. Stress-Strain responses and Radial Distribution Function (RDF) are required. Further, atomic simulations using molecular dynamics demonstrate the change occurs. Its process is carried out at a strain rate of 21×1010 s-1 using the NPT (isothermal-isobaric) with roughly 20 700 atoms at a pressure of 105 Pa. Furthermore, using a Nosée Hoover thermostat at the temperature of 300 k is decisive.The Modified Embedded Atoms Method (MEAM) is the applied potential between Al, Fe, and Si atoms. The elastic modulus and single pair atomic correlation before and after straining are increased by this method. The atomic correlations are shown in short- and long-range order and the τ12-Al3Fe2Si phase illustrates stronger properties compared to τ4-Al3Fe2Si phase. Our results underscore an important variation associated with the change of iron and silicon concentration. More specifics are covered in the selection paper.

The isotherm phase diagram of the ternary system (Cu(SO4)–Zn(SO4)–H2O) was firstly established at 25°C using a synthetic method of conductivity measurement. Then, we made use of volumetric dosing, in order to identify solid phases. The obtained isotherm has revealed the presence of two solid phases that having a stable equilibrium with the liquid phase, which are Cu(SO4)·5H2O, and the Zn(SO4)·7H2O. This study was confirmed numerically while going through the calculation of the binary and ternary Pitzer parameters for the studied salts through a Nelder Mead simplex algorithm. Indeed, the comparison of these with the bibliographic data has confirmed the accuracy of our experimental results.