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

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

doi:10.1103/physrevlett.121.125902

Cited by 68 publications

(42 citation statements)

References 44 publications

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“…(3). For example, electronic and magnetic excitations can be affected by explicit atomic vibrations [17][18][19][20] and we will thus investigate these effects carefully.…”

Section: A General Approachmentioning

confidence: 99%

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Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

et al. 2018

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The temperature-dependent intrinsic stacking fault Gibbs energy is computed based on highly converged density-functional-theory (DFT) calculations for the three prototype face-centered cubic metals Al, Cu, and Ni. All relevant temperature-dependent contributions are considered including electronic, vibrational, magnetic, and explicit anharmonic Gibbs energy contributions as well as coupling terms employing state-of-the-art statistical sampling techniques. Particular emphasis is put on a careful comparison of different theoretical concepts to derive the stacking fault energy such as the axial-next-nearest-neighbor-Ising (ANNNI) model or the vacuum-slab approach. Our theoretical results are compared with an extensive set of previous theoretical and experimental data. Large uncertainties in the experimental data highlight the necessity of complementary parameter-free calculations. Specifically, the temperature dependence is experimentally unknown and poorly described by thermodynamic databases. Whereas CALPHAD derived data shows an increase of the stacking fault energy with temperature for two of the systems (Cu and Ni), our results predict a decrease for all studied systems. For Ni, the temperature induced change is in fact so strong that in the temperature interval relevant for super-alloy applications the stacking fault energy falls below one third of the low temperature value. Such large changes clearly call for a revision of the stacking fault energy when modeling or designing alloys based on such elements.

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“…(3). For example, electronic and magnetic excitations can be affected by explicit atomic vibrations [17][18][19][20] and we will thus investigate these effects carefully.…”

Section: A General Approachmentioning

confidence: 99%

“…The situation becomes even more complicated when (i)-(iii) have to be solved self-consistently, i.e., when the degrees of freedom cannot be adiabatically decoupled. Some progress has been made by combining spin dynamics and MD [20], but such approaches are not directly applicable to Ni because of LSFs.…”

Section: F Magnetic Treatmentmentioning

confidence: 99%

Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

et al. 2018

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“…It is well known that at high temperatures the effects of lattice vibrations, including the thermal expansion, become increasingly important. For a more accurate description of the entropic effects in a magnetic system above the magnetic transition temperature one would have to use, for example, the DLM-MD technique combined with the temperature dependent effective potential method [28], or a combination of molecular and spin dynamics [29]. However, such calculations would be really time consuming, while the proposed technique allows one to obtain a quick and reliable estimation of the impurity solution enthalpies within the validity limits of the DLM picture.…”

Section: B Modeling Of Magnetic and Chemical Disordermentioning

confidence: 99%

Theoretical modeling of interstitial carbon impurities in paramagnetic Fe-Mn alloys

Ponomareva

Mukhamedov

Abrikosov

2020

Phys. Rev. Materials

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We present a generalization of a model that takes into account the magnetic disorder of paramagnetic host with interstitial point defects towards the case of alloy hosts. In the framework of disordered local moment approach combined with magnetic sampling method, we calculate solution enthalpy of carbon impurity in the paramagnetic fcc Fe-Mn steels. First, we use the magnetic special quasirandom structure (M-SQS) method for simulation of the paramagnetic state in Fe-Mn alloys without impurity. Here, Fe and Mn atoms are randomly distributed at the sites of a supercell following the chemical SQS method. Next, to calculate the energies for various magnetic realizations around the interstitial carbon impurity, we vary the position of the impurity within the SQS. Our calculations show that in alloys containing ∼ 20 at. % Mn, the solution enthalpy of carbon reduces compared to the pure fcc-Fe. By analyzing the local and global effects of impurity on the properties of the matrix, we discuss various factors that could increase the carbon solubility in high-manganese austenitic steels.

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“…In Ref. [92], a coupled ASD-AIMD method has been developed and it has shown that the adiabatic interplay between magnetic and vibrational degrees of freedom is indeed playing a role in the dynamics of the system CrN.…”

Section: Coupled Atomistic Spin Dynamics -Ab Initio Molecular Dynamicsmentioning

confidence: 99%

Structural and magnetic disorder in crystalline materials : a first principles study

Gambino

2019

Linköping Studies in Science and Technology. Licentiate Thesis

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This thesis is just an intermediate achievement on the long journey towards the PhD degree; nonetheless, many people need to be acknowledged for their help and their patience that enabled me to get, at least, to this point. Above all, I thank with the most gratitude my supervisor Dr. Björn Alling for teaching me how to think in physics terms, being always present, and leading my scientific growth. I still have a lot to learn, but with your guidance I am sure it is going to work out. Thanks as well for the frequent updates on Swedish politics. A great thank goes to Prof. Igor Abrikosov for the chance he gave me to stay at Linköping University, and suggesting me to contact Björn for the PhD position I am currently occupying. I thank particularly Dr. Davide Sangiovanni for the many discussions and updates on ongoing projects, which acquire a very pleasant taste when told in Italian. A big thank as well to Dr. Irina Stockem for her support with the ASD-AIMD code and patience with my annoying and recurrent requests; also, thank you very much for hosting me at MPIE during my visits. I must acknowledge Johan Klarbring for useful discussions and suggestions on project-related topics, and together with Johan Jönsson for bearing me at the APS 2019 March Meeting. Thanks to Johan Tidholm for the good time in the shared office (and the "Friday after 3 pm" ritual), Dr. Marcus Ekholm for suggestion of the SCAN project, and all the other members of the Theoretical Physics group here at Linköping University.

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

Cited by 68 publications

References 44 publications

Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

Theoretical modeling of interstitial carbon impurities in paramagnetic Fe-Mn alloys

Structural and magnetic disorder in crystalline materials : a first principles study

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