Abstract
With use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell, it is shown that different pair potentials lead to different crystal structures.
Keywords
Molecular dynamicsCrystal (programming language)Crystal structureDynamics (music)Chemical physicsStatistical physicsLagrangianPair potentialMaterials sciencePhysicsMolecular physicsCondensed matter physicsCrystallographyChemistryQuantum mechanicsTheoretical physicsComputer science
Affiliated Institutions
Related Publications
Structural Transitions in Superionic Conductors
The $\ensuremath{\alpha}\ensuremath{\rightleftarrows}\ensuremath{\beta}$ phase transition in AgI is studied with use of the new molecular-dynamics technique which allows for a d...
Polymorphic transitions in single crystals: A new molecular dynamics method
A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stre...
Electronic structures of dynamically stable As<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>, Sb<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>, and Bi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>crystal polymorphs
The relationships between the atomic arrangements, electronic structures, and energetics of three sesquioxides, As2O3, Sb2O3, and Bi2O3, are systematically investigated by first...
Evolution of crystal structures in metallic elements
Crystal structures of metals are often treated as dense packing of atomic spheres. Face-centered cubic and hexagonal close-packed structures are favored in many metals. Long-per...
Internal Friction in Solids II. General Theory of Thermoelastic Internal Friction
Stress inhomogeneities in a vibrating body give rise to fluctuations in temperature, and hence to local heat currents. These heat currents increase the entropy of the vibrating ...
Publication Info
- Year
- 1980
- Type
- article
- Volume
- 45
- Issue
- 14
- Pages
- 1196-1199
- Citations
- 3546
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
3546
OpenAlex
Cite This
Michele Parrinello,
A. Rahman
(1980).
Crystal Structure and Pair Potentials: A Molecular-Dynamics Study.
Physical Review Letters
, 45
(14)
, 1196-1199.
https://doi.org/10.1103/physrevlett.45.1196
Identifiers
- DOI
- 10.1103/physrevlett.45.1196