Interatomic potentials: Achievements and challenges
Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …
coordinates. Their main application is the effective simulation of many-atom systems. Here …
Toward an international practical pressure scale: A proposal for an IPPS ruby gauge (IPPS-Ruby2020)
At the 26th AIRAPT conference in 2017, a task group was formed to work on an International
Practical Pressure Scale (IPPS). This report summarizes the activities of the task group …
Practical Pressure Scale (IPPS). This report summarizes the activities of the task group …
Theory of cross phenomena and their coefficients beyond Onsager theorem
ZK Liu - Materials Research Letters, 2022 - Taylor & Francis
Cross phenomena, representing responses of a system to external stimuli, are ubiquitous
from quantum to macro scales. The Onsager theorem is often used to describe them, stating …
from quantum to macro scales. The Onsager theorem is often used to describe them, stating …
Interatomic potentials for atomistic simulations of the Ti-Al system
Semiempirical interatomic potentials have been developed for Al, α− Ti, and γ− TiAl within
the embedded atom method (EAM) formalism by fitting to a large database of experimental …
the embedded atom method (EAM) formalism by fitting to a large database of experimental …
Equations of state of six metals above
Compression versus pressure at ambient temperature has been measured for tantalum,
gold, and platinum to 94 GPa and for aluminum, copper, and tungsten to 153 GPa, in a …
gold, and platinum to 94 GPa and for aluminum, copper, and tungsten to 153 GPa, in a …
Toward an internally consistent pressure scale
Y Fei, A Ricolleau, M Frank, K Mibe… - Proceedings of the …, 2007 - National Acad Sciences
Our ability to interpret seismic observations including the seismic discontinuities and the
density and velocity profiles in the earth's interior is critically dependent on the accuracy of …
density and velocity profiles in the earth's interior is critically dependent on the accuracy of …
Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations
The ambient temperature equations of state (EoS) of iron, cobalt, nickel, zinc, molybdenum,
and silver have been measured by x-ray diffraction. These transition metals were …
and silver have been measured by x-ray diffraction. These transition metals were …
First-principles calculations and CALPHAD modeling of thermodynamics
ZK Liu - Journal of phase equilibria and diffusion, 2009 - Springer
Thermodynamics is the key component of materials science and engineering. The
manifestation of thermodynamics is typically represented by phase diagrams, traditionally for …
manifestation of thermodynamics is typically represented by phase diagrams, traditionally for …
A first-principles approach to finite temperature elastic constants
A first-principles approach to calculating the elastic stiffness coefficients at finite
temperatures was proposed. It is based on the assumption that the temperature dependence …
temperatures was proposed. It is based on the assumption that the temperature dependence …
Ruby, metals, and as alternative pressure scales: A semiempirical description of shock-wave, ultrasonic, x-ray, and thermochemical data at high temperatures …
PI Dorogokupets, AR Oganov - Physical Review B—Condensed Matter and …, 2007 - APS
We have constructed semiempirical equations of state of Al, Au, Cu, Pt, Ta, and W, which
within experimental error bars describe the available shock-wave, ultrasonic, x-ray, and …
within experimental error bars describe the available shock-wave, ultrasonic, x-ray, and …