Journal ArticleDOI
Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations
TLDR
In this paper, the authors used spin-density-functional theory in combination with the Heisenberg model to predict an essential independence of the Curie temperature of bcc iron on the external pressure.Abstract:
The pressure dependence of the Curie temperature in bcc iron has been studied employing spin-density-functional theory in combination with the Heisenberg model. We show that the results correctly predict an essential independence of the Curie temperature of bcc iron on the external pressure, in agreement with the experimental findings. This behavior is explained as a result of a competition between the decrease in the local magnetic moments and the increase in the magnetic coupling as function of rising pressure.read more
Citations
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Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one
TL;DR: In this paper, the authors investigated the thermodynamic properties of the prototype equi-atomic high entropy alloy (HEA) CoCrFeMnNi by using finite-temperature ab initio methods.
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Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys
TL;DR: In this article, a general thermodynamic framework is laid down that provides a bridge between the quantities accessible with DFT and the targeted thermodynamic and mechanical properties, and it is shown how chemical disorder and various finite-temperature excitations can be modeled with density functional theory.
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Advancing density functional theory to finite temperatures: methods and applications in steel design
TL;DR: Based on a large range of computational tools developed in order to improve the capability and accuracy of first-principles methods in determining free energies, one is now able to successfully predict mechanical and thermodynamic properties of metals with a hitherto not achievable accuracy.
Journal ArticleDOI
The Bain versus Nishiyama–Wassermann path in the martensitic transformation of Fe
TL;DR: In this paper, the authors compared the Bain and Nishiyama-Wassermann transformation paths for the martensite transition in Fe and showed that the Bain path requires additional work applied on the system in order to accomplish it.
Journal ArticleDOI
“Treasure maps” for magnetic high-entropy-alloys from theory and experiment
Fritz Körmann,Duancheng Ma,Dustin D. Belyea,Matthew S. Lucas,Casey W. Miller,Blazej Grabowski,Marcel H. F. Sluiter +6 more
TL;DR: In this paper, the critical temperature and saturation magnetization for four and five-component FCC transition metal alloys are predicted using a formalism that combines density functional theory and a magnetic mean-field model.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI
The Compressibility of Media under Extreme Pressures
TL;DR: The mating of Brazilian and Guatemalan flies is, therefore, selective rather than random; however, the particular type of selectivity here observed does not constitute a barrier to gene exchange.