Related papers: Transformation Kinetics on Mechanical Alloying
The softening and strengthening contributions in pre-deformed and aged Al-Mg-Cu alloys containing 3wt.%Mg and 0.5wt.%Cu are evaluated by a combination of microscopy, mechanical testing and modelling. A refined phenomenological model for the…
Solidification control is crucial in manufacturing technologies, as it determines the microstructure and, consequently, the performance of the final product. Investigating the mechanisms occurring during the early stages of nucleation…
We propose a theoretical approach for predicting thermodynamics and kinetics of guest molecules in nanoporous materials. This statistical mechanical-based method requires a minimal set of physical parameters that may originate from…
Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with…
We present results on the identification of phase transitions in ferrimagnetic GdFeCo alloys using machine learning. The approach for finding phase transitions in the system is based on the `learning by confusion' scheme, which allows one…
Molecular machines described in this paper are meant to be such molecular systems that make use of conformational mobility (i.e. hindered rotation around chemical bonds and molecular construction deformations with formation and breakage of…
The slow microstructural evolution of materials often plays a key role in determining material properties. When the unit steps of the evolution process are slow, direct simulation approaches such as molecular dynamics become prohibitive and…
The thermodynamic model of ultrathin lubricant film melting, confined between two atomically-flat solid surfaces, is built using the Landau phase transition approach. Non-equilibrium entropy is introduced describing the part of thermal…
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…
The universal generalising approach for non-isothermal behaviour of different alloys has been provided together with the novel deformation modelling. Strong correlation between the model approach and experimental results is shown that…
Lattice molecule models are proposed in order to study statistical mechanics of glass transition in finite dimensions. Molecules in the models are represented by hard Wang tiles and their density is controlled by a chemical potential. An…
A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…
A simple site-diluted classical XY model is proposed to study the magnetic properties of the ferromagnetic polycrystalline Fe[Se$_2$CN(C$_2$H$_5$)$_2$]$_2$Cl diluted with diamagnetic Zn[S$_2$CN(C$_2$H$_5$)$_2$]$_2$. An extra superexchange…
Kinetics of crystallization of two amorphous alloys, Fe70Cr10B20 and Fe80Zr10B10, have been followed up by neutron thermodiffractometry experiments performed in the two axis diffractometer D20 (ILL, Grenoble). The structural changes are…
Fly ash (FA), as an industry by-product has attracted much attention as a suitable supplier of silicon (Si) and aluminum (Al) in preparation of geopolymer for the sustainable environment and material science applications. Here, the effect…
The FeRh alloy is an attractive material for studies of magnetic first-order phase transitions. The phase transition in FeRh from an antiferromagnetic to the ferromagnetic state is accompanied by the nucleation, growth, and merging of…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…
We consider a simplified model of protein folding, with binary degrees of freedom, whose equilibrium thermodynamics is exactly solvable. Based on this exact solution, the kinetics is studied in the framework of a local equilibrium approach,…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a newly-developed TB model for Fe-Cr, where magnetism is treated beyond the usual collinear approcimation. A major…