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.

Electronic structure and lattice dynamics of CaPd3B studied by first-principles methods

2006 ◽  
Vol 356 (3) ◽  
pp. 251-254 ◽  
Author(s):  
Denis Music ◽  
Rajeev Ahuja ◽  
Jochen M. Schneider
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Lattice Dynamics

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
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