相关论文: Phase Diagram of Carbon Nickel Tungsten: Superatom…
At low to moderate collision energies where the parton formation time $\tau_F$ is not small compared to the nuclear crossing time, the finite nuclear thickness significantly affects the energy density $\epsilon(t)$ and net conserved-charge…
The carbon rich phase diagrams of nickel-carbon nanoparticles, relevant to catalysis and catalytic chemical vapor deposition synthesis of carbon nanotubes, are calculated for system sizes up to about 3 nanometers (807 Ni atoms). A tight…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid phase free energies are constrained by density functional…
We compute the phase separation of the immiscible liquid alloy Fe-Cu-Ni. Our computational approach uses a virtual semigrand canonical Widom approach to determine differences in excess chemical potentials between different species. Using an…
Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has…
This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
We extend a semi-analytical model that includes the finite nuclear thickness to calculate the energy density $\epsilon(t)$ and conserved-charge densities including the net-baryon density $n_{\rm _B}(t)$ produced at mid-spacetime-rapidity in…
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess experimentally. Computational modeling plays an increasingly important role in this…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
According to classical Miedema theory, reducing crystals to the order of nanometer sizes might greatly modulate the mixing enthalpy of elements, thus enabling the invention of a lot of new bulk-immiscible alloys. Although numerous alloys…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
Thermodynamical properties of nuclear matter undergoing multifragmentation are studied within a simplified version of the statistical model. An exact analytical solution has been found for the grand canonical ensemble. Excluded volume…
In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remodeled using comprehensive sublattice models for the…