Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach

Stability of binary nanocrystalline alloys against grain growth and phase separation

(2013) Heather A. Murdoch et al.   ACTA MATERIALIA

The Crystal Structure and Phase Transition of Hf2Pt3

(2013) J. K. Stalick et al.   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

The Hafnium-Platinum Phase Diagram

(2013) Judith K. Stalick et al.   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

Fuelling discovery by sharing

(2013)   NATURE MATERIALS

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Stable ordered structures of binary technetium alloys from first principles

(2012) Ohad Levy et al.   PHYSICAL REVIEW B

Ground-state characterizations of systems predicted to exhibitL11orL13crystal structures

(2012) Lance J. Nelson et al.   PHYSICAL REVIEW B

Design of Stable Nanocrystalline Alloys

(2012) T. Chookajorn et al.   SCIENCE

Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method

(2011) Roman V. Chepulskii et al.   APPLIED PHYSICS LETTERS

Finding new phases for precipitate-hardening in platinum and palladium alloys

(2011) Derek A. Carr et al.   COMPUTATIONAL MATERIALS SCIENCE

Structural, vibrational, and thermodynamic properties of ordered and disordered Ni1−xPtxalloys from first-principles calculations

(2011) S. L. Shang et al.   PHYSICAL REVIEW B

Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations

(2011) Michal Jahnátek et al.   PHYSICAL REVIEW B

Viscous State Effect on the Activity of Fe Nanocatalysts

(2010) Felipe Cervantes-Sodi et al.   ACS Nano

Hafnium binary alloys from experiments and first principles

(2010) Ohad Levy et al.   ACTA MATERIALIA

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Density functional study of the L10–αIrV transition in IrV and RhV

(2010) Michael J. Mehl et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Predictions of the Pt8Ti Phase in Unexpected Systems

(2010) Richard H. Taylor et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Uncovering Compounds by Synergy of Cluster Expansion and High-Throughput Methods

(2010) Ohad Levy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations

(2010) Ohad Levy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure maps for hcp metals from first-principles calculations

(2010) Ohad Levy et al.   PHYSICAL REVIEW B

Stability and instability of long-period superstructures in binary Cu–Pd alloys: A first principles study

(2009) Stefan Bärthlein et al.   ACTA MATERIALIA

The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles

(2009) Ohad Levy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lack of support for adaptive superstructureNiPt7: Experiment and first-principles calculations

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

Verifying predictions of theL13crystal structure in Cd-Pt and Pd-Pt by exhaustive enumeration

(2009) Gus L. W. Hart   PHYSICAL REVIEW B

Generating derivative structures from multilattices: Algorithm and application to hcp alloys

(2009) Gus L. W. Hart et al.   PHYSICAL REVIEW B

Surface segregation in nanoparticles from first principles: The case of FePt

(2009) Roman V. Chepulskii et al.   SCRIPTA MATERIALIA

Influence of Mo on the Fe:Mo:C nanocatalyst thermodynamics for single-walled carbon nanotube growth

(2008) Stefano Curtarolo et al.   PHYSICAL REVIEW B

Algorithm for generating derivative structures

(2008) Gus L. W. Hart et al.   PHYSICAL REVIEW B

Reduced Carbon Solubility in Fe Nanoclusters and Implications for the Growth of Single-Walled Carbon Nanotubes

(2008) A. R. Harutyunyan et al.   PHYSICAL REVIEW LETTERS