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

Hart, Gus L. W.; Forcade, Rodney W.

doi:10.1103/physrevb.80.014120

Cited by 143 publications

(124 citation statements)

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“…Formation energies (calculated with respect to the most stable structure of the pure elements) are obtained for all common prototypes for the class under investigation (i.e., Mg-X) as well as for a large number of enumerated derivative superstructures 14 . This procedure has given reasonable results for a large number of systems as described in Ref.…”

Section: Methodsmentioning

confidence: 99%

“…In addition to the 176 configurations described in 5 , these included all the symmetrically-distinct hcp-, bcc-, fccbased superstructures 14 with up to four atoms per cell, and the prototypes A5, A6, A7, A8, A9, A11, A13, A12, B20, C1, C b , C36, D0 19 20,21 . Crystallographic data for less familiar prototypes arising in our study (relaxed and unrelaxed) are given in Tables I, XXVII, and XXVIII.…”

Section: A Structure Librarymentioning

confidence: 99%

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Guiding the experimental discovery of magnesium alloys

2011

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Magnesium alloys are among the lightest structural materials known and are of considerable technological interest. To develop superior magnesium alloys, experimentalists must have a thorough understanding of the concentration-dependent precipitates that form in a given system; and hence, the thermodynamic stability of crystal phases must be determined. This information is often lacking but can be supplied by first-principles methods. Within the high-throughput framework, AFLOW, T=0 K ground state predictions are made by scanning a large set of known candidate structures for thermodynamic (formation energy) minima. The study presented here encompasses 34 Mg-X systems of interest (X=Al, Au, Ca, Cd, Cu, Fe, Ge, Hg, Ir, K, La, Pb, Pd, Pt, Mo, Na, Nb, Os, Rb, Re, Rh, Ru, Sc, Si, Sn, Sr, Ta, Tc, Ti, V, W, Y, Zn, Zr). Avenues for further investigation are clearly revealed by this work. These include new stable phases predicted in compound-forming systems as well as phases predicted in systems reported to be non-compound-forming.

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Section: Methodsmentioning

confidence: 99%

Section: A Structure Librarymentioning

confidence: 99%

Guiding the experimental discovery of magnesium alloys

2011

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“…In addition to the 176 configurations described in Ref. 15, these included all the symmetrically distinct hcp-based, bcc-based, and fcc-based superstructures 30,31 with up to four atoms per cell and additional prototypes. 32 The additional prototypes were considered because they are common or related to Mg alloys.…”

Section: First-principles Methodsmentioning

confidence: 99%

Ordered magnesium-lithium alloys: First-principles predictions

2010

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Magnesium-lithium ͑Mg-Li͒ alloys are among the lightest structural materials. Although considerable work has been done on the Mg-Li system, little is known regarding potential ordered phases. A first and rapid analysis of the system with the high-throughput method reveals an unexpected wealth of potentially stable low-temperature phases. Subsequent cluster expansions constructed for bcc and hcp superstructures extend the analysis and verify our high-throughput results. Of particular interest are those structures with greater than 13 at. % lithium, as they exhibit either partial or complete formation as a cubic structure. Order-disorder transition temperatures are predicted by Monte Carlo simulations to be in the range 200-500 K. I. MOTIVATION AND BACKGROUNDEmerging technologies increasingly depend on the production of ultralight-weight materials. Magnesium-lithium ͑Mg-Li͒ alloys are the lightest metallic alloys, having densities near that of plastics, 1-3 and are strong enough to be used in a variety of high-performance applications. In particular, Mg-Li alloys are good candidates for material applications in industries such as aerospace and automotive manufacturing. 4 As an alloying agent in magnesium, lithium is advantageous principally because of its low density and cubic crystal structure. The addition of lithium converts the hexagonalclose-packed ͑hcp͒ structure of natural magnesium to a more ductile and formable body-centered-cubic ͑bcc͒ alloy. Addition of 13 at. % Li partially converts the alloy to a cubic structure and content exceeding 33 at. % results in total conversion. 5 Although the Mg-Li system has been studied extensively, 5-11 evidence suggesting the formation of ordered phases is notably sparse. Diffusionless transformations of the martensitic type have been observed in pure Li, and similar transformations occur in low-temperature magnesium alloyed lithium at certain concentrations. 11,12 Binary ordered phases have not been conclusively identified, however, and any instances contained in the literature are indeterminate. 6,9,13,14 The results of high-throughput ͑HT͒ ab initio calculations performed with the AFLOW package ͑described later͒ show, however, that the heat of formation is negative for a large number of potential structure types, implying the existence of at least one thermodynamically stable ordered phase ͑Fig. 1͒. II. FIRST-PRINCIPLES METHODFollowing the HT results, we have made predictions of Mg-Li ordered phases using the cluster-expansion ͑CE͒ method-a first-principles-based approach in which input data is mapped to a truncated Ising-type Hamiltonian. The configurational Hamiltonian allows for a fast ground-state search ͑GSS͒ over many derivative superstructures. 16 The CE method was applied to the Mg and Li lattice configurations ͑bcc and hcp, respectively͒. Although minimum-energy configurations may exist outside those considered, superstructures derived from the parent lattices of the alloy constituents generally include the lowest-energy configurations. This assumption is ...

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“…49 Evolutionary algorithms can also be used in conjunction with HT calculations to optimize compositions and crystal structures. 52,53 In combination, materials development can now occur almost entirely in a theoretical manner.…”

Section: Design By High-throughput Computation Informatics and Dft mentioning

confidence: 99%

Phosphors by Design: Approaches Toward the Development of Advanced Luminescent Materials

Hermus

Brgoch

2015

Interface magazine

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The rapid discovery of new phosphors is necessary to enhance the next generation of solid-state lighting by improving device color quality and decreasing cost. This article reviews key non-conventional methods used to expedite novel phosphor discovery. The methods reviewed (with selected examples) include experimental methods such as combinatorial screening, and combined experimental and computation-based methods such as genetic-algorithm-assisted combinatorial chemistry and certain multi-objective optimization processes, and sophisticated stand-alone computational design processes that employ methods such as DFT. Key descriptors (such as Debye temperature) to be evaluated by computation are identified and their correlation to important properties are outlined.

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

Cited by 143 publications

References 10 publications

Guiding the experimental discovery of magnesium alloys

Guiding the experimental discovery of magnesium alloys

Ordered magnesium-lithium alloys: First-principles predictions

Phosphors by Design: Approaches Toward the Development of Advanced Luminescent Materials

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