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

Carr, Derek; Corbitt, Jacqueline; Hart, Gregory R.; Gilmartin, Erin; Hart, Gus L. W.

doi:10.1016/j.commatsci.2011.06.028

Cited by 6 publications

(4 citation statements)

References 52 publications

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“…In addition, the reader can prepare phase diagrams (as in Figs. [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] linked to the appropriate structure URL locations. The Supplemental Material contains the whole set of geometrical and relaxed structures with ab initio total energies and formation enthalpies (see Ref.…”

Section: Methodsmentioning

confidence: 99%

“…Indeed, many recent studies present such calculations of PGM alloy structures . However, most of these studies consider a limited number of structures, at just a few stoichiometries of a single binary system or a few systems [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17]. Some cluster expansion studies of specific binary systems include a larger set of structures, but limited to a single lattice type (usually fcc) [18][19][20][21][22][23].…”

Section: Introductionmentioning

confidence: 99%

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Computational Materials Discovery Goes Platinum

Fornari¹

2013

Physics

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We report a comprehensive study of the binary systems of the platinum-group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 28 binary systems where no compounds have been reported in the literature experimentally and a few dozen of as-yet unreported compounds in additional systems. Our calculations also identify stable structures at compound compositions that have been previously reported without detailed structural data and indicate that some experimentally reported compounds may actually be unstable at low temperatures. With these results, we construct enhanced structure maps for the binary alloys of platinum-group metals. These maps are much more complete, systematic, and predictive than those based on empirical results alone.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Computational Materials Discovery Goes Platinum

Fornari¹

2013

Physics

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“…V and Cu) forms an ordered phase of 7:1 or 8:1 stoichiometric ratio, which is effective for precipitate hardening. [7] The addition of Mn to Pd crystal induces a diffusionless martensitic transition and shows significant changes in elastic and phonon properties. [8] Previous studies also revealed that Fe-Pd exhibited a competition between the BCC (Pd-poor and low-temperature) structure and the FCC (Pd-rich and/or high-temperature) structure.…”

Section: Introductionmentioning

confidence: 99%

The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd₃

Huang¹,

Zhang²,

Sun³

et al. 2013

Chinese Phys. B

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Embedded-atom method (EAM) potentials are used to investigate the effects of alloying (e.g. 3d-metals) on the trends of elastic and thermodynamic properties for CuPd3 alloy. Our calculated lattice parameter, cohesive energy, and elastic constants of CuPd3 are consistent with the available experimental and theoretical data. The results of elastic constants indicate that all these alloys are mechanically stable. Further mechanical behavior analysis shows that the additions of Cr, Fe, Co, and Ni could improve the hardness of CuPd3 while V could well increase its ductility. Moreover, in order to evaluate the thermodynamic contribution of 3d-metals, the Debye temperature, phonon density of states, and vibrational entropy for CuMPd6 alloy are also investigated.

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“…Indeed many recent studies present such calculations of PGM alloy structures . However, most of these studies consider a limited * E-mail address: stefano@duke.edu number of structures, at just a few stoichiometries of a single binary system or a few systems [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17]. Some cluster expansion studies of specific binary systems include a larger set of structures, but limited to a single lattice type (usually, fcc) [18][19][20][21][22][23].…”

Section: Introductionmentioning

confidence: 99%

A high-throughput ab initio review of platinum-group alloy systems

Hart,

Curtarolo,

Massalski

et al. 2013

Preprint

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We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 37 binary systems where no compounds have been reported in the literature experimentally, and a few dozen of as yet unreported compounds in additional systems. Our calculations also identify stable structures at compound compositions that have been previously reported without detailed structural data and indicate that some experimentally reported compounds may actually be unstable at low temperatures. With these results we construct enhanced structure maps for the binary alloys of platinum group metals. These are much more complete, systematic and predictive than those based on empirical results alone.

show abstract

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

Cited by 6 publications

References 52 publications

Computational Materials Discovery Goes Platinum

Computational Materials Discovery Goes Platinum

The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd₃

A high-throughput ab initio review of platinum-group alloy systems

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

Cited by 6 publications

References 52 publications

Computational Materials Discovery Goes Platinum

Computational Materials Discovery Goes Platinum

The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd3

A high-throughput ab initio review of platinum-group alloy systems

Contact Info

Product

Resources

About

The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd₃