Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 25, Issue 42, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/25/42/425401
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Funding
- Deutsche Forschungsgemeinschaft [SFB 761]
- Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)
- ThyssenKrupp AG
- Bayer MaterialScience AG
- Salzgitter Mannesmann Forschung GmbH
- Robert Bosch GmbH
- Benteler Stahl/Rohr GmbH
- Bayer Technology Services GmbH
- state of North-Rhine Westphalia
- European Commission
- European Research Council [290998]
- US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- European Research Council (ERC) [290998] Funding Source: European Research Council (ERC)
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As chromium is a decisive ingredient for stainless steels, a reliable understanding of its thermodynamic properties is indispensable. Parameter-free first-principles methods have nowadays evolved to a state allowing such thermodynamic predictions. For materials such as Cr, however, the inclusion of magnetic entropy and higher order contributions such as anharmonic entropy is still a formidable task. Employing state-of-the-art ab initio molecular dynamics simulations and statistical concepts, we compute a set of thermodynamic properties based on quasiharmonic, anharmonic, electronic and magnetic free energy contributions from first principles. The magnetic contribution is modeled by an effective nearest-neighbor Heisenberg model, which itself is solved numerically exactly by means of a quantum Monte Carlo method. We investigate two different scenarios: a weak magnetic coupling scenario for Cr, as usually presumed in empirical thermodynamic models, turns out to be in clear disagreement with experimental observations. We show that instead a mixed Hamiltonian including weak and strong magnetic coupling provides a consistent picture with good agreement to experimental thermodynamic data.
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