Certain systems feature phases that are dynamically unstable at 0 K but are stabilized by
vibrations at higher temperatures. Treatment of these phases by conventional 0-K methods …

Using first principles only, we calculate the melting point of MgO, also called periclase or
magnesia. The random phase approximation (RPA) is used to include the exact exchange …

Few authors reported high TE performance in MCu3X4, reaching the figure of merit (ZT)
above 2 at 1000 K, from first-principles calculations neglecting electron–phonon scattering …

We present a modified embedded atom method (MEAM) semi-empirical force-field model for
the Ti1− xAlxN (0≤ x≤ 1) alloy system. The MEAM parameters, determined via an adaptive …

Shock melting in single crystal Al and Cu along the principle Hugoniot was investigated
through molecular dynamics simulations. First, the GRAY equation of state (EOS) was …

Phase diagrams obtained from first-principles have the potential to reduce time and expense
by guiding experimental investigations for materials design applications. However, simply …

First‐principles simulations can advance our understanding of phase transitions but are
often too costly for the heavier elements, which require a relativistic treatment. Addressing …

Thermodynamic descriptions in databases for applications in computational
thermodynamics require representation of the Gibbs energy of stable as well as metastable …

Endohedral metallofullerenes (M n@ C m) with single metal atom or metal clusters
encapsulated have been studied extensively due to their unique hybrid structures and novel …

We present the electronic moment tensor potentials (eMTPs), a class of machine-learning
interatomic models and a generalization of the classical MTPs, reproducing both the …