The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling
of planetary interiors. Nonetheless, available data for molten iron show an alarming …

Quantum-mechanical calculations are used to determine the temperature dependence of
the Gibbs energy of vacancy formation in nickel. Existing data reveal a discrepancy between …

We have calculated thermodynamic properties of four bcc refractory elements—V, Ta, Mo,
and W—up to the melting point with full density-functional-theory accuracy, using the …

Finding the efficient and accurate schemes to calculate the melting temperature is important
for molecular dynamics simulation. We propose a modified void method based on …

High-hardness materials with ductile deformation behavior have recently piqued interest
due to their prospective applications, particularly as hard and protective coatings. The crack …

The interface method is a well established approach for predicting melting points of
materials using interatomic potentials. However, applying the interface method is tedious …

Chemical looping is a promising approach for improving the energy efficiency of many
industrial chemical processes. However, a major limitation of modern chemical looping …

Lattice and magnetic degrees of freedom are strongly coupled in magnetic materials. We
propose a consistent first-principles framework to explore the joint configurational space. For …

Boron-rich chalcogenides have been predicted to have excellent properties for optical and
mechanical applications in recent times. In this regard, we report the electronic, optical, and …

Abstract Machine learning approaches have been extensively applied to improve the
accuracy and reliability of potentials, addressing inherent limitations in molecular dynamics …