Spin-Lattice Dynamics Simulations of Ferromagnetic Iron

2008 ◽  
Author(s):  
Pui-Wai Ma ◽  
C. H. Woo ◽  
S. L. Dudarev ◽  
Anatoly S. Avilov ◽  
Sergei L. Dudarev ◽  
...  
Keyword(s):  
Lattice Dynamics ◽  
Spin Lattice ◽  
Ferromagnetic Iron ◽  
Dynamics Simulations

scholarly journals Spin-lattice dynamics model with angular momentum transfer for canonical and microcanonical ensembles

2021 ◽  
Vol 103 (2) ◽  
Author(s):  
Mara Strungaru ◽  
Matthew O. A. Ellis ◽  
Sergiu Ruta ◽  
Oksana Chubykalo-Fesenko ◽  
Richard F. L. Evans ◽  
...  
Keyword(s):  
Angular Momentum ◽  
Momentum Transfer ◽  
Lattice Dynamics ◽  
Dynamics Model ◽  
Angular Momentum Transfer ◽  
Spin Lattice

scholarly journals General method for atomistic spin-lattice dynamics with first-principles accuracy

2019 ◽  
Vol 99 (10) ◽  
Author(s):  
Johan Hellsvik ◽  
Danny Thonig ◽  
Klas Modin ◽  
Diana Iuşan ◽  
Anders Bergman ◽  
...  
Keyword(s):  
First Principles ◽  
Lattice Dynamics ◽  
Spin Lattice ◽  
General Method

Atomic Dynamics in Complex Metallic Alloys

2013 ◽  
Vol 1517 ◽  
Author(s):  
Holger Euchner ◽  
Stephane Pailhès ◽  
Tsunetomo Yamada ◽  
Ryuji Tamura ◽  
Tsutomu Ishimasa ◽  
...  
Keyword(s):  
Lattice Dynamics ◽  
Structural Complexity ◽  
Building Blocks ◽  
Metallic Alloys ◽  
Strong Reduction ◽  
Large Numbers ◽  
Unit Cells ◽  
Dynamics Simulations ◽  
The Impact ◽  
Complex Metallic Alloys

ABSTRACTComplex Metallic Alloys (CMAs) are metallic solids of high structural complexity, consisting of large numbers of atoms in their unit cells. Consequences of this structural complexity are manifold and give rise to a variety of exciting physical properties. The impact that such structural complexity may have on the lattice dynamics will be discussed. The surprising dynamical flexibility of Tsai-type clusters with the symmetry breaking central tetrahedron will be addressed for Zn6Sc, while in the Ba-Ge-Ni clathrate system the dynamics of encaged Ba guest atoms in the surrounding Ge-Ni host framework is analysed with respect to the experimentally evidenced strong reduction of lattice thermal conductivity. For both systems experimental results from neutron scattering are analyzed and interpreted on atomistic scale by means of ab initio and molecular dynamics simulations, resulting in a picture with the respective structural building blocks as the origin of the peculiarities in the dynamics.

Analysis of Heat Conduction in Silicon Using Molecular Dynamics Simulations

2006 ◽  
Author(s):  
Asegun S. Henry ◽  
Gang Chen
Keyword(s):  
Molecular Dynamics ◽  
Lattice Dynamics ◽  
Crystalline Silicon ◽  
Relaxation Times ◽  
Normal Modes ◽  
Md Simulations ◽  
Dynamics Simulations ◽  
Technological Significance ◽  
Fitting Parameters ◽  
Phonon Properties

Silicon's material properties, have been studied extensively because of its technological significance in a variety of industries, including microelectronics. Yet, questions surrounding the phonon relaxation times in silicon continue to linger.1,2 Previous theoretical works3-5 have generated qualitative expressions for phonon relaxation times, however these approaches require fitting parameters that cannot be determined reliably. This paper first discusses implementation issues associated with using the Green-Kubo method in molecular dynamics (MD) simulations. We compare various techniques used in similar works and discusses several implementation issues that have arisen in the literature. We then describe an alternative procedure for analyzing the normal modes of a crystal to extract phonon relaxation times. As an example material we study bulk crystalline silicon using equilibrium MD simulations and lattice dynamics. The environment dependent interatomic potential6 is used to model the interactions and frequency dependent phonon properties are extracted from the MD simulations.

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