Values of the isochoric temperature dependence of isothermal incompressibility, ( ∂KT ∂T)V, are calculated for a monatomic face-centred cubic crystal, using the method of molecular dynamics and several assumed atomic potential functions. We argue that, for materials for which this quantity is experimentally determined at laboratory pressure, a high-pressure equation of state can be obtained from an appropriate combination of these potential functions, chosen to match the laboratory observations
Ab initio perturbed ion calculations were performed for the cubic, orthorhombic, hexagonal, and mono...
Publicación ISIFirst-principles calculations of the equation of state and single-crystal elastic con...
The Lielmezs-Merriman equation of state has been modified in such a way that it can be applied over ...
The method of molecular dynamics is used to calculate values for the thermal Grüneisen parameter, γ,...
In this study a search for an equation of state (EOS) that accurately predicts solids behaviour at b...
The equation of state for hexagonal close packed (hcp or ε) phase of Fe at high pressure is created ...
The pressure dependence of the thermodynamic properties of silver is calculated in the quasiharmonic...
The pressure-volume-temperature equations of state have been constructed by combining experimental d...
The use of either the Monte Carlo or molecular dynamics method to generate equations-of-state data f...
The pressure-volume-temperature equations of state have been constructed by combining experimental d...
Elastic and thermal properties of crystals depend upon anharmonic behaviour of the atomic bonds that...
A simple theoretical model is developed to study the high pressure behavior of solids and is applied...
Hard-sphere molecular dynamics (MD) simulation results, with six-figure accuracy in the thermodynami...
Abstract In this work, we have determined the mean square relative displacement, elastic constant, a...
Using the modified formalism of [Dorogokupets, Oganov, 2005, 2007], equations of state are developed...
Ab initio perturbed ion calculations were performed for the cubic, orthorhombic, hexagonal, and mono...
Publicación ISIFirst-principles calculations of the equation of state and single-crystal elastic con...
The Lielmezs-Merriman equation of state has been modified in such a way that it can be applied over ...
The method of molecular dynamics is used to calculate values for the thermal Grüneisen parameter, γ,...
In this study a search for an equation of state (EOS) that accurately predicts solids behaviour at b...
The equation of state for hexagonal close packed (hcp or ε) phase of Fe at high pressure is created ...
The pressure dependence of the thermodynamic properties of silver is calculated in the quasiharmonic...
The pressure-volume-temperature equations of state have been constructed by combining experimental d...
The use of either the Monte Carlo or molecular dynamics method to generate equations-of-state data f...
The pressure-volume-temperature equations of state have been constructed by combining experimental d...
Elastic and thermal properties of crystals depend upon anharmonic behaviour of the atomic bonds that...
A simple theoretical model is developed to study the high pressure behavior of solids and is applied...
Hard-sphere molecular dynamics (MD) simulation results, with six-figure accuracy in the thermodynami...
Abstract In this work, we have determined the mean square relative displacement, elastic constant, a...
Using the modified formalism of [Dorogokupets, Oganov, 2005, 2007], equations of state are developed...
Ab initio perturbed ion calculations were performed for the cubic, orthorhombic, hexagonal, and mono...
Publicación ISIFirst-principles calculations of the equation of state and single-crystal elastic con...
The Lielmezs-Merriman equation of state has been modified in such a way that it can be applied over ...