A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc

Calculating free energies of point defects from ab initio

(2018) Xi Zhang et al.   COMPUTATIONAL MATERIALS SCIENCE

Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys

(2018) Ankit Gupta et al.   PHYSICAL REVIEW MATERIALS

Measurement of the heat capacity of ZnSb by DSC between 300 and 673 K

(2016) P. Benigni et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Finite temperature ab initio calculated thermodynamic properties of orthorhombic Cr3C2

(2016) Bartek Kaplan et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Temperature dependent lattice misfit and coherency of Al 3 X (X = Sc, Zr, Ti and Nb) particles in an Al matrix

(2015) Saumitra Saha et al.   ACTA MATERIALIA

First-principles investigation on the mechanical, vibrational and thermodynamics properties of AuCu3-type X3Sc (X=Al, Ga, In) intermetallic compounds

(2015) Xudong Zhang et al.   COMPUTATIONAL MATERIALS SCIENCE

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

(2015) Andrew Ian Duff et al.   PHYSICAL REVIEW B

Understanding Anharmonicity in fcc Materials: From its Origin toab initioStrategies beyond the Quasiharmonic Approximation

(2015) A. Glensk et al.   PHYSICAL REVIEW LETTERS

Low temperature heat capacity of α-Na2NpO4

(2015) A.L. Smith et al.   THERMOCHIMICA ACTA

Prediction of novel alloy phases of Al with Sc or Ta

(2015) Ante Bilić et al.   Scientific Reports

Enthalpies of formation of Cd–Pr intermetallic compounds and thermodynamic assessment of the Cd–Pr system

(2014) Thomas L. Reichmann et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Thermodynamic investigation of the -Al–Fe–Si intermetallic ternary phase: A density-functional theory study

(2014) Lilit Amirkhanyan et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Specific Heat Capacity Measurements of Intermetallic Phases in the Ternary Al-Ti-Cr System

(2014) Mario J. Kriegel et al.   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

Thermodynamics of Ti–Ni shape memory alloys

(2013) E. Povoden-Karadeniz et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Thermodynamic Properties of Elements and Compounds in Al-Sc Binary System from Ab Initio Calculations Based on Density Functional Theory

(2013) Zeyou Zhou et al.   METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE

Mechanical and thermodynamic properties of Al3Sc and Al3Li precipitates in Al–Li–Sc alloys from first-principles calculations

(2013) Wen-Cheng Hu et al.   PHYSICA B-CONDENSED MATTER

A calorimetric study of thermodynamic properties for binary Cu–Ge alloys

(2012) W. Zhai et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Ab initio study of the modification of elastic properties of α-iron by hydrostatic strain and by hydrogen interstitials

(2011) D. Psiachos et al.   ACTA MATERIALIA

First-principles study of the nucleation and stability of ordered precipitates in ternary Al–Sc–Li alloys

(2011) Z. Mao et al.   ACTA MATERIALIA

Highly monodisperse core–shell particles created by solid-state reactions

(2011) V. Radmilovic et al.   NATURE MATERIALS

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

Determining the Elasticity of Materials Employing Quantum-mechanical Approaches: From the Electronic Ground State to the Limits of Materials Stability

(2011) M. Friák et al.   STEEL RESEARCH INTERNATIONAL

High-temperature heat capacity and heat content of CaCu3Ti4O12 (CCTO)

(2009) K.T. Jacob et al.   JOURNAL OF ALLOYS AND COMPOUNDS

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

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

Heat capacities of several Al–Ni–Ti compounds

(2009) Rongxiang Hu et al.   THERMOCHIMICA ACTA

Application of Neumann–Kopp rule for the estimation of heat capacity of mixed oxides

(2009) J. Leitner et al.   THERMOCHIMICA ACTA

Composition profiles within Al3Li and Al3Sc∕Al3Li nanoscale precipitates in aluminum

(2008) Matthew E. Krug et al.   APPLIED PHYSICS LETTERS

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

(2007) Marc Torrent et al.   COMPUTATIONAL MATERIALS SCIENCE