Molecular dynamics simulations of pressure-induced phase transformations in crystals

Alder, B.J.

November 1977

The use of either the Monte Carlo or molecular dynamics method to generate equations-of-state data f...

Briels, W.J.
Jansen, A.P.J.
Avoird, A. van der

January 1986

Contains fulltext : 6985.pdf (publisher's version ) (Open Access

INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Molecular dynamics simulations for high-pressure induced B1-B2 transition in NaCl by Möbius pair potentials

Shuo Zhang
Nan-Xian Chen

January 2003

Abstract Based on the inversion pair potentials, the molecular dynamics simulations were performed t...

Predicting crystal structures: The Parrinello-Rahman method revisited

Martonak, R
Laio, A
Parrinello, M

January 2003

By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develo...

Predicting crystal structures: The Parrinello-Rahman method revisited

Martonak, R
Laio, A
Parrinello, M

January 2003

By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develo...

Molecular dynamics simulations of calamitic and discotic liquid crystals

Luca, M.D. de

January 1997

SIGLEAvailable from British Library Document Supply Centre-DSC:DXN014757 / BLDSC - British Library D...

Computer simulations of phase transitions in confined fluids

Dominguez-Castro, H.

January 1997

SIGLEAvailable from British Library Document Supply Centre-DSC:DXN015147 / BLDSC - British Library D...

Molecular dynamics simulations of fluorite structure crystals

Brass, A.M

January 1987

Available from British Library Document Supply Centre- DSC:D75249/87 / BLDSC - British Library Docum...

Molecular dynamics studies of phase changes in condensed matter

Cao, Huazhe

January 1993

Molecular dynamics (MD) simulation is a widely used theoretical tool for exploring the properties of...

Constant pressure reactive molecular dynamics simulations of phase transitions under pressure: The graphite to diamond conversion revisited

F. Zipoli
M. Bernasconi
R. Martoňák

We have introduced a new technique for constant-pressure molecular dynamics by combining the idea be...

A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations

Devani, S
Anwar, J

August 1996

The effect of defects (in the form of vacancies) on the transformation pressure of the Fm3m-Pm3m pha...

Dynamic High Pressure Measurements and Molecular Dynamics Simulations of Phase Changes and Vibrational Dynamics in Molecular Solids

Rice, Andrew Patrick

January 2011

The parameters of temperature and, particularly, pressure are useful tools for the investigation of ...

Molecular dynamics of disordered copper A comparison of constant pressure and constant volume simulations

Leeuw, S.W. de
Dixon, M.
Elliott, R.J.
UKAEA, Harwell. Atomic Energy Research Establishment (United Kingdom)

January 1982

SIGLELD:9091.9F(TP--923). / BLDSC - British Library Document Supply CentreGBUnited Kingdo

Exploring the high pressure phase diagrams of light elements using large scale ab-initio molecular dynamics simulations

Tamblyn, Isaac
Bonev, Stanimir A.

July 2008

First principles molecular dynamics simulations allow us to model the highly complex and non-intuiti...

Atomistic simulations of pressure-induced structural transformations in solids

R. Martoňák

January 2011

Constant-pressure MD simulations complement constant-volume MD simulations and naturally allow the ...

Computer simulation at high pressure

Alder, B.J.

November 1977

The use of either the Monte Carlo or molecular dynamics method to generate equations-of-state data f...

Dynamics of molecular crystals

Briels, W.J.
Jansen, A.P.J.
Avoird, A. van der

January 1986

Contains fulltext : 6985.pdf (publisher's version ) (Open Access

INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Molecular dynamics simulations for high-pressure induced B1-B2 transition in NaCl by Möbius pair potentials

Shuo Zhang
Nan-Xian Chen

January 2003

Abstract Based on the inversion pair potentials, the molecular dynamics simulations were performed t...

Predicting crystal structures: The Parrinello-Rahman method revisited

Martonak, R
Laio, A
Parrinello, M

January 2003

By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develo...

Predicting crystal structures: The Parrinello-Rahman method revisited

Martonak, R
Laio, A
Parrinello, M

January 2003

By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develo...

Molecular dynamics simulations of calamitic and discotic liquid crystals

Luca, M.D. de

January 1997

SIGLEAvailable from British Library Document Supply Centre-DSC:DXN014757 / BLDSC - British Library D...

Computer simulations of phase transitions in confined fluids

Dominguez-Castro, H.

January 1997

SIGLEAvailable from British Library Document Supply Centre-DSC:DXN015147 / BLDSC - British Library D...

Molecular dynamics simulations of fluorite structure crystals

Brass, A.M

January 1987

Available from British Library Document Supply Centre- DSC:D75249/87 / BLDSC - British Library Docum...

Molecular dynamics studies of phase changes in condensed matter

Cao, Huazhe

January 1993

Molecular dynamics (MD) simulation is a widely used theoretical tool for exploring the properties of...

Constant pressure reactive molecular dynamics simulations of phase transitions under pressure: The graphite to diamond conversion revisited

F. Zipoli
M. Bernasconi
R. Martoňák

We have introduced a new technique for constant-pressure molecular dynamics by combining the idea be...

A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations

Devani, S
Anwar, J

August 1996

The effect of defects (in the form of vacancies) on the transformation pressure of the Fm3m-Pm3m pha...

Dynamic High Pressure Measurements and Molecular Dynamics Simulations of Phase Changes and Vibrational Dynamics in Molecular Solids

Rice, Andrew Patrick

January 2011

The parameters of temperature and, particularly, pressure are useful tools for the investigation of ...

Molecular dynamics of disordered copper A comparison of constant pressure and constant volume simulations

Leeuw, S.W. de
Dixon, M.
Elliott, R.J.
UKAEA, Harwell. Atomic Energy Research Establishment (United Kingdom)

January 1982

SIGLELD:9091.9F(TP--923). / BLDSC - British Library Document Supply CentreGBUnited Kingdo

Exploring the high pressure phase diagrams of light elements using large scale ab-initio molecular dynamics simulations

Tamblyn, Isaac
Bonev, Stanimir A.

July 2008

First principles molecular dynamics simulations allow us to model the highly complex and non-intuiti...

Atomistic simulations of pressure-induced structural transformations in solids

R. Martoňák

January 2011

Constant-pressure MD simulations complement constant-volume MD simulations and naturally allow the ...

Computer simulation at high pressure

Alder, B.J.

November 1977

The use of either the Monte Carlo or molecular dynamics method to generate equations-of-state data f...

Dynamics of molecular crystals

Briels, W.J.
Jansen, A.P.J.
Avoird, A. van der

January 1986

Contains fulltext : 6985.pdf (publisher's version ) (Open Access

INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Molecular dynamics simulations for high-pressure induced B1-B2 transition in NaCl by Möbius pair potentials

Shuo Zhang
Nan-Xian Chen

January 2003

Abstract Based on the inversion pair potentials, the molecular dynamics simulations were performed t...

Molecular dynamics simulations of pressure-induced phase transformations in crystals

Abstract

Extracted data

Molecular dynamics simulations of pressure-induced phase transformations in crystals

Abstract

Extracted data

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