相关论文: The Crystallography of Aluminum and its Alloys
Experimental DSC and Avrami curves for the crystallization of metallic glasses demonstrate nucleation at grain boundaries and thus indicate their grain structure, which refutes the generally accepted idea of glass as a homogeneous frozen…
High-entropy alloys (HEAs) balance mixing entropy and intermetallic phase formation enthalpy, creating a vast compositional space for structural and functional materials (1-6). They exhibit exceptional strength-ductility trade-offs in…
The early stage evolution of local atomic structures in a multicomponent metallic glass during its crystallization process has been investigated via molecular dynamics simulation. It is found that the initial thermal stability and earliest…
The relation between the properties of a specific crystallographic site and the properties of the full crystal is discussed by using spherical tensors. The concept of spherical tensors is introduced and the way it transforms under the…
Ductile metals undergo a considerable amount of plastic deformation before failure. Void nucleation, growth and coalescence is the mechanism of failure in such metals. {\alpha}/{\beta} titanium alloys are ductile in nature and are widely…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
We investigate the locality of electronic interactions in aluminum as a function of smearing/electronic temperature in the context of $\mathcal{O}(N)$ Density Functional Theory calculations. Specifically, we determine the convergence in…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
Density-functional theory may be used to predict both the frequency and the dipole moment of the fundamental oscillations of molecular crystals. Suitably polarized photons at those frequencies excite such oscillations. Thus, in principle,…
Thermal and electric conductivities are calculated for degenerate electrons scattered by phonons in a crystal made of atomic nuclei. The exact phonon spectrum and the Debye--Waller factor are taken into account. Monte Carlo calculations are…
Based on Stillinger's version of cell cluster theory, we derive an expression for the equilibrium concentration of thermal monovacancies in solids which allows for a transparent interpretation of the vacancy volume and the…
A new Sesame-type table for the electrical conductivity of aluminum is described. The table is based on density functional theory calculations and ranges from 0.001 to 1 times solid density (2.7 g/cm^3 ), and from 0.01 to 1000 eV in…
A microscopic picture of the ``preparation'' of a crystal to the transition to liquid state at the approach to melting temperature is proposed. Basing on simple crystallogeometric considerations and the analysis of the computational results…
Understanding the pathways to crystallization during the deposition of a vapor phase on a cold solid substrate is of great interest in industry, e.g., for the realization of electronic devices made of crystallites-free glassy materials, as…
Studying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the other hand, nucleation is a rare event…
Aluminum single crystals are tested using X-Ray Bragg diffraction, which may have applications in microscopy and electronics fabrication industry. Yet, their efficiency for x- ray beam diffraction depends on the accurate crystal…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
The aim of this work is the development of scientifically based ways of influencing the process of nucleation of crystallization centres to control the cast structure and the properties of blanks at the casting stage. The possibility of…
This is the first of three papers devoted to the nonequilibrium thermodynamics of amorphous materials. Our focus here is on the role of internal degrees of freedom in determining the dynamics of such systems. For illustrative purposes, we…