Machine‐learning‐based interatomic potentials for advanced manufacturing
This paper summarizes the progress of machine‐learning‐based interatomic potentials and
their applications in advanced manufacturing. Interatomic potential is essential for classical …
their applications in advanced manufacturing. Interatomic potential is essential for classical …
Machine learning metadynamics simulation of reconstructive phase transition
Simulating reconstructive phase transition requires an accurate description of potential
energy surface (PES). Density-functional-theory (DFT) based molecular dynamics can …
energy surface (PES). Density-functional-theory (DFT) based molecular dynamics can …
Compression-rate dependence of pressure-induced phase transitions in Bi
It is qualitatively well known that kinetics related to nucleation and growth can shift apparent
phase boundaries from their equilibrium value. In this work, we have measured this effect in …
phase boundaries from their equilibrium value. In this work, we have measured this effect in …
Free electron to electride transition in dense liquid potassium
At high pressures, simple metals such as potassium have a rich phase diagram including an
insulating electride phase in which electrons have a localized, anionic character …
insulating electride phase in which electrons have a localized, anionic character …
[PDF][PDF] Taking materials dynamics to new extremes using machine learning interatomic potentials
Understanding materials dynamics under extreme conditions of pressure, temperature, and
strain rate is a scientific quest that spans nearly a century. Atomic simulations have had a …
strain rate is a scientific quest that spans nearly a century. Atomic simulations have had a …
The Characteristics of Light (TiCrAl0.5NbCu)CxNy High-Entropy Coatings Deposited Using a HiPIMS/DCMS Technique
Multi-component high-entropy (TiCrAl0. 5NbCu) CxNy coatings targeting applications
requiring medium-to-high friction and wear-resistant surfaces were fabricated through the co …
requiring medium-to-high friction and wear-resistant surfaces were fabricated through the co …
Two-state model for critical points and the negative slope of the melting curve
We present a thermodynamic model which explains the presence of a negative slope in the
melt curve, as observed in systems as diverse as the alkali metals and molecular hydrogen …
melt curve, as observed in systems as diverse as the alkali metals and molecular hydrogen …
Anomalous thermophysical properties and electride transition in fcc potassium
Alkali metals undergo an electride transition with excess electrons localized in interstices
and acting as anionic interstitial quasi-atoms (ISQs). Less is known about the role of …
and acting as anionic interstitial quasi-atoms (ISQs). Less is known about the role of …
[PDF][PDF] Machine learning atomistic simulation of reconstructive phase transition: nucleation, growth, and path selection
Simulating reconstructive phase transition requires an accurate description of potential
energy surface (PES). Density-functional-theory (DFT) based molecular dynamics can …
energy surface (PES). Density-functional-theory (DFT) based molecular dynamics can …
Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory
T Bovornratanaraks… - … Theory-Recent Advances …, 2019 - books.google.com
The relation between thermodynamically stable and electronic structure preparation is one
of the fundamental questions in physics, geophysics and chemistry. Since the discovery of …
of the fundamental questions in physics, geophysics and chemistry. Since the discovery of …