Ab initio calculation of hafnium and zirconium melting curves via the Lindemann criterion
In this work we present the melting curves of hafnium and zirconium obtained using
quantum molecular dynamics calculations. The mean-square displacements computed …
quantum molecular dynamics calculations. The mean-square displacements computed …
Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures
MRG Marques, J Wolff, C Steigemann… - Physical Chemistry …, 2019 - pubs.rsc.org
We present a practical procedure to obtain reliable and unbiased neural network based
force fields for solids. Training and test sets are efficiently generated from global structural …
force fields for solids. Training and test sets are efficiently generated from global structural …
It's complicated: On relativistic effects and periodic trends in the melting and boiling points of the group 11 coinage metals
S Löffelsender, P Schwerdtfeger… - Journal of the …, 2021 - ACS Publications
While the color of metallic gold is a prominent and well-investigated example for the impact
of relativistic effects, much less is known regarding the influence on its melting and boiling …
of relativistic effects, much less is known regarding the influence on its melting and boiling …
Copernicium: a relativistic noble liquid
The chemical nature and aggregate state of superheavy copernicium (Cn) have been
subject of speculation for many years. While strong relativistic effects render Cn chemically …
subject of speculation for many years. While strong relativistic effects render Cn chemically …
Influence of electronic entropy on Hellmann-Feynman forces in ab initio molecular dynamics with large temperature changes
The Z method is a popular atomistic simulation method for determining the melting
temperature where a sequence of microcanonical molecular dynamics runs are carried out …
temperature where a sequence of microcanonical molecular dynamics runs are carried out …
Atomistic simulations of pure tin based on a new modified embedded-atom method interatomic potential
A new interatomic potential for the pure tin (Sn) system is developed on the basis of the
second-nearest-neighbor modified embedded-atom-method formalism. The potential …
second-nearest-neighbor modified embedded-atom-method formalism. The potential …
Discovering melting temperature prediction models of inorganic solids by combining supervised and unsupervised learning
The melting temperature is important for materials design because of its relationship with
thermal stability, synthesis, and processing conditions. Current empirical and computational …
thermal stability, synthesis, and processing conditions. Current empirical and computational …
Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni
We apply the efficient two-optimized references thermodynamic integration using Langevin
dynamics method [Phys. Rev. B 96, 224202 (2017) 2469-9950 10.1103/PhysRevB …
dynamics method [Phys. Rev. B 96, 224202 (2017) 2469-9950 10.1103/PhysRevB …
An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al
In developing the next generation of Calphad databases, new models are used in which
each term contributing to the Gibbs energy has a physical meaning. To continue the …
each term contributing to the Gibbs energy has a physical meaning. To continue the …
Ab initio construction of full phase diagram of MgO-CaO eutectic system using neural network interatomic potentials
K Lee, Y Park, S Han - Physical Review Materials, 2022 - APS
While several studies confirmed that machine-learned potentials (MLPs) can provide
accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently …
accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently …