Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys

Designing shape-memory Heusler alloys from first-principles

(2011) M. Siewert et al.   APPLIED PHYSICS LETTERS

Vibrational properties of Nix Pt1−x alloys: An understanding from ab initio calculations

(2011) Biswanath Dutta et al.   JOURNAL OF APPLIED PHYSICS

Advancing density functional theory to finite temperatures: methods and applications in steel design

(2011) T Hickel et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A new first principles approach to calculate phonon spectra of disordered alloys

(2011) Oscar Grånäs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initiobased determination of thermodynamic properties of cementite including vibronic, magnetic, and electronic excitations

(2011) A. Dick et al.   PHYSICAL REVIEW B

Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

(2011) B. Grabowski et al.   PHYSICAL REVIEW B

Role of spin quantization in determining the thermodynamic properties of magnetic transition metals

(2011) F. Körmann et al.   PHYSICAL REVIEW B

The object-oriented DFT program library S/PHI/nX

(2010) S. Boeck et al.   COMPUTER PHYSICS COMMUNICATIONS

Rescaled Monte Carlo approach for magnetic systems:Ab initiothermodynamics of bcc iron

(2010) F. Körmann et al.   PHYSICAL REVIEW B

Ab initiocalculation of phonon dispersions in size-mismatched disordered alloys

(2010) Biswanath Dutta et al.   PHYSICAL REVIEW B

Efficient implementation of theGWapproximation within the all-electron FLAPW method

(2010) Christoph Friedrich et al.   PHYSICAL REVIEW B

Adaptive Modulations of Martensites

(2010) S. Kaufmann et al.   PHYSICAL REVIEW LETTERS

First-principles calculation of elastic and thermodynamic properties of Ni2MnGa Heusler alloy

(2009) Xu Guo-Liang et al.   Chinese Physics B

Compositional dependence of element-specific magnetic moments in Ni2MnGa films

(2009) M Kallmayer et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Magnetocaloric effect and its relation to shape-memory properties in ferromagnetic Heusler alloys

(2009) Antoni Planes et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

(2009) B. Grabowski et al.   PHYSICAL REVIEW B

Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations

(2009) Dario Alfè   PHYSICAL REVIEW B

Site occupancy, magnetic moments, and elastic constants of off-stoichiometricNi2MnGafrom first-principles calculations

(2009) Qing-Miao Hu et al.   PHYSICAL REVIEW B

Understanding the Phase Transitions of theNi2MnGaMagnetic Shape Memory System from First Principles

(2009) M. A. Uijttewaal et al.   PHYSICAL REVIEW LETTERS

Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys (abstract only)

(2008) Tilmann Hickel et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Free energy of bcc iron: Integratedab initioderivation of vibrational, electronic, and magnetic contributions

(2008) F. Körmann et al.   PHYSICAL REVIEW B

Monte Carlo study of the influence of antiferromagnetic exchange interactions on the phase transitions of ferromagneticNi-Mn-Xalloys(X=In,Sn,Sb)

(2008) V. D. Buchelnikov et al.   PHYSICAL REVIEW B

Combined Experimental and Theoretical Investigation of the Premartensitic Transition inNi2MnGa

(2008) C. P. Opeil et al.   PHYSICAL REVIEW LETTERS