Related papers: Estimating melting curves for Cu and Al from simul…
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
Recent DFT (density functional theory) simulations showed that metals have a hitherto overlooked symmetry termed "hidden scale invariance" [Hummel {\em et al.}, Phys. Rev. B {\bf{92}}, 174116 (2015)]. According to isomorph theory, this…
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to…
The prediction of the melting curve of metals by extrapolation to high pressures and temperatures based on the Lindemann-Gilvarry criterion (LG) assuming harmonic Debye solid is presented. The LG formulation uses the bulk modulus B and its…
We report ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector…
Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between thermal fluctuations between virial and potential-energy in the isochoric ensemble. This…
The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct.…
In the framework of melting as a dislocation-mediated phase transition we derive an equation for the pressure dependence of the melting temperatures of the elements valid up to pressures of order their ambient bulk moduli. Melting curves…
In many published articles isobaric behavior in DAC chambers has been reported On the other hand, a clear isochoric behavior in the chambers were reported. Thus, Isochoric or isobaric condition remain an open question. In isochoric…
The melting curve of Ni up to 100 GPa has been calculated using first principles methods based on density functional theory (DFT). We used two complementary approaches: i) coexistence simulations with a reference system and then free energy…
Metals are traditionally considered hard matter. However, it is well known that their atomic lattices may become dynamic and undergo reconfigurations even well-below the melting temperature. The innate atomic dynamics of metals is directly…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
We present a simple, fast, and reliable method to compute the melting curves of materials with ab initio molecular dynamics. It is based on the two-phase thermodynamic model of [Lin et al., J. Chem. Phys. 119, 11792 (2003)] and its improved…
The high-pressure melting curves of metals provide simple and useful tests for theories of melting, as well as important constraints for the modeling of planetary interiors. Here, we present an experimental technique that reveals the latent…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
In this study, novel exact solutions of the Duffing equation with their phase portraits have been proposed and reasoned. It is shown that phase trajectories are initially elliptical and become distorted in the unstable area within the…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…