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

scholarly journals Data-driven magneto-elastic predictions with scalable classical spin-lattice dynamics

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Svetoslav Nikolov ◽  
Mitchell A. Wood ◽  
Attila Cangi ◽  
Jean-Bernard Maillet ◽  
Mihai-Cosmin Marinica ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
First Principles ◽  
Lattice Dynamics ◽  
Energy Surface ◽  
Structural Phase ◽  
Spin Model ◽  
Data Driven ◽  
Atomic Spin ◽  
Spin Lattice

AbstractA data-driven framework is presented for building magneto-elastic machine-learning interatomic potentials (ML-IAPs) for large-scale spin-lattice dynamics simulations. The magneto-elastic ML-IAPs are constructed by coupling a collective atomic spin model with an ML-IAP. Together they represent a potential energy surface from which the mechanical forces on the atoms and the precession dynamics of the atomic spins are computed. Both the atomic spin model and the ML-IAP are parametrized on data from first-principles calculations. We demonstrate the efficacy of our data-driven framework across magneto-structural phase transitions by generating a magneto-elastic ML-IAP for α-iron. The combined potential energy surface yields excellent agreement with first-principles magneto-elastic calculations and quantitative predictions of diverse materials properties including bulk modulus, magnetization, and specific heat across the ferromagnetic–paramagnetic phase transition.

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 Coupling of lattice dynamics and configurational disorder in metal deficient Al1−δB2 from first-principles

2021 ◽  
Vol 130 (1) ◽  
pp. 015110
Author(s):  
Erik Johansson ◽  
Fredrik Eriksson ◽  
Annop Ektarawong ◽  
Johanna Rosen ◽  
Björn Alling
Keyword(s):  
First Principles ◽  
Lattice Dynamics

An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics

2021 ◽  
Author(s):  
T. Yokoi ◽  
K. Ikawa ◽  
A. Nakamura ◽  
K. Matsunaga
Keyword(s):  
Bond Length ◽  
Grain Boundaries ◽  
First Principles ◽  
Lattice Dynamics ◽  
Excess Entropy ◽  
First Principle ◽  
Length Changes

Excess vibrational entropies are examined by performing first-principle lattice dynamics for grain boundaries in MgO, Al and Si. Bond-length changes are critical for excess entropy, although their bonding nature is originally very different.

Dynamic Stability of Ni FCC Crystal under Isotropic Tension

2013 ◽  
Vol 592-593 ◽  
pp. 47-50
Author(s):  
Petr Řehák ◽  
Miroslav Černý
Keyword(s):  
Dynamic Stability ◽  
Wave Vector ◽  
First Principles ◽  
Lattice Dynamics ◽  
Harmonic Approximation ◽  
Tensile Loading ◽  
The Other ◽  
Other Hand ◽  
Critical Strains

Lattice dynamics and stability of fcc crystal of Ni under isotropic (hydrostatic) tensile loading are studied from first principles using supercell method and a harmonic approximation. According to the results, strength of the crystal is determined by occurrence of an instability related to soft phonons with finite wave vector. On the other hand, the critical strains and stresses associated with such instabilities are only slightly lower than those related to the volumetric instability.

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