Related papers: Development of a Plasticity-oriented Interatomic P…
Damage-tolerance can be an elusive characteristic of structural materials requiring both high strength and ductility, properties that are often mutually exclusive. High-entropy alloys are of interest in this regard. Specifically, the…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
The CrMnFeCoNi high-entropy alloy is highly printable and holds great potential for structural applications. However, no significant discussions on cyclic plasticity and fatigue damage in previous studies. This study provides significant…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
High-entropy alloys (HEA) form solid solutions with large chemical disorder and excellent mechanical properties. We investigate the origin of HEA strengthening in face-centered cubic (FCC) single-phase HEAs through molecular dynamics…
High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure-property relationships in these materials has been challenged by the…
Using a partitioned-energy thermodynamic framework which assigns energy to that of atomic configurational stored energy of cold work and kinetic-vibrational, we derive an important constraint on the Taylor-Quinney coefficient, which…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
The capacities of various interatomic potentials available for elemental germanium, with the scope to choose the potential suitable for the modeling of germanene (2D germanium) allotropes were investigated. Structural and mechanical…
An interatomic potential for Al-Tb alloy around the composition of Al90Tb10 was developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom…
The numerical computation of chemical potential in dense, non-homogeneous fluids is a key problem in the study of confined fluids thermodynamics. To this day several methods have been proposed, however there is still need for a robust…
The structural properties of the ROFeM (R=La, Nd; M=As, P) materials have been analyzed by means of electron diffraction, high-resolution transmission-electron microscopy (TEM) and in-situ cooling TEM observations. The experimental results…
We present low-energy electron diffraction (LEED) as elastic electron-atom scattering (EEAS) operating in a target crystal waveguide where a Coulombic carrier wave is wavenumber modulated by exchange-correlation (XC) interaction. Carrier…
This work presents a study on the computational homogenization of electro-magneto-mechanically coupled problems through the Virtual Element Method (VEM). VE-approaches have great potential for the homogenization of the physical properties…
Recently, we developed a method to construct polynomial interatomic potentials from ab-initio calculations in order to accurately describe laser excited solids [PRL 124, 085501 (2020)]. However, ab-initio methods, and therefore analytical…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
We have investigated the plastic deformation properties of non-equiatomic single phase Zr-Nb-Ti-Ta-Hf high-entropy alloys from room temperature up to 300 {\deg}C. Uniaxial deformation tests at a constant strain rate of 10$^{-4}$ s$^{-1}$…
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT…
Beryllium (Be) alloys are indispensable in cutting-edge applications due to their unique advantages. However, the scientific understanding about their structure and property is deficient, which greatly restricts their applications within a…
This work presents a practical finite element modeling strategy, the Crack Element Method (CEM), for simulating the dynamic crack propagation in two-dimensional structures. The method employs an element-splitting algorithm based on the…