Ab initiobased method to study structural phase transitions in dynamically unstable crystals, with new insights on theβtoωtransformation in titanium

Autor: Blazej Grabowski, Jörg Neugebauer, Andrew Ian Duff, Albert Glensk, Michael W. Finnis, Dominique Korbmacher

Publikováno v: Physical Review B. 100

We present an approach that enables an efficient and accurate study of dynamically unstable crystals over the full temperature range. The approach is based on an interatomic potential fitted to ab initio molecular dynamics energies for both the high-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3c8eb9c3ce4c9af09179ce4e87d7d772
https://doi.org/10.1103/physrevb.100.104110

Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study

Autor: Irina Stockem, Blazej Grabowski, Anders Bergman, Tilmann Hickel, Björn Alling, Fritz Körmann, Jörg Neugebauer, Albert Glensk

Publikováno v: Physical Review Letters
Physical Review Letters, American Physical Society, 2018, 121 (12), ⟨10.1103/PhysRevLett.121.125902⟩
Physical Review Letters, 2018, 121 (12), ⟨10.1103/PhysRevLett.121.125902⟩
Physical Review Letters, 121(12)

We study the mutual coupling of spin fluctuations and lattice vibrations in paramagnetic CrN by combining atomistic spin dynamics and ab initio molecular dynamics. The two degrees of freedom are dynamically coupled leading to non-adiabatic effects. T

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https://hal.archives-ouvertes.fr/hal-02384053

Perspectives on point defect thermodynamics

Autor: Sergiy V. Divinski, John H. Perepezko, Michael W. Finnis, Sergej Schuwalow, Jutta Rogal, Marcel H. F. Sluiter, Bo Sundman, Jörg Neugebauer, Albert Glensk

Publikováno v: physica status solidi (b). 251:97-129

We review and discuss methods for including the role of point defects in calculations of the free energy, composition and phase stability of elements and compounds. Our principle aim is to explain and to reconcile, with examples, the perspectives on

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b128d6b0251ebfa044238f97634edbad
https://doi.org/10.1002/pssb.201350155

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

Autor: Igor A. Abrikosov, Blazej Grabowski, Albert Glensk, Fritz Körmann, Jörg Neugebauer, Björn Alling

Publikováno v: Physical Review B
Physical Review B (Condensed Matter and Materials Physics), 93(22)

We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribu

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Improved method of calculatingab initiohigh-temperature thermodynamic properties with application to ZrC

Autor: Blazej Grabowski, Andrew Ian Duff, Dominique Korbmacher, Albert Glensk, Michael W. Finnis, Theresa Davey, Jörg Neugebauer

Publikováno v: Physical Review B. 91

Thermodynamic properties of ZrC are calculated up to the melting point (${T}^{\mathrm{melt}}\ensuremath{\approx}3700\phantom{\rule{0.28em}{0ex}}\text{K}$), using density functional theory (DFT) to obtain the fully anharmonic vibrational contribution,

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https://doi.org/10.1103/physrevb.91.214311