First-Principles Predictions of Yet-Unobserved Ordered Structures in the Ag-Pd Phase Diagram

Journal Article · Mon Oct 15 00:00:00 EDT 2001 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.87.165502· OSTI ID:40277715

Mueller, Stefan; Zunger, Alex

The complexity of first-principles total energy calculations limits the pool of structure types considered for a ground-state search for a binary alloy system to a rather small, O(10) , group of ''usual suspects.'' We conducted an unbiased search of fcc-based Ag{sub 1-x}Pd {sub x} structures consisting of up to many thousand atoms by using a mixed-space cluster expansion. We find an unsuspected ground state at 50%-50% composition -- the L1{sub 1} structure, currently known in binary metallurgy only for the Cu{sub 0.5}Pt {sub 0.5} alloy system. We also provide predicted short-range-order profiles and mixing enthalpies for the high temperature, disordered alloy.

• Research Organization: Midwest Research Instute
• Sponsoring Organization: (US)
• DOE Contract Number: AC36-99GO10337
• OSTI ID: 40277715
• Journal Information: Physical Review Letters, Vol. 87, Issue 16; Other Information: DOI: 10.1103/PhysRevLett.87.165502; Othernumber: PRLTAO000087000016165502000001; 065141PRL; PBD: 15 Oct 2001; ISSN 0031-9007
• Publisher: The American Physical Society
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALLOY SYSTEMS
ATOMS
BINARY ALLOY SYSTEMS
CLUSTER EXPANSION
GROUND STATES
METALLURGY
PHASE DIAGRAMS