Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

Curtarolo, Stefano; Morgan, Dane; Ceder, Gerbrand

doi:10.1016/j.calphad.2005.01.002

Cited by 334 publications

(361 citation statements)

References 291 publications

(428 reference statements)

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“…15,[26][27][28][29] For each system, the energies of 204 crystal structures were calculated. In addition to the 176 configurations described in Ref.…”

Section: First-principles Methodsmentioning

confidence: 99%

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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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“…15,[26][27][28][29] For each system, the energies of 204 crystal structures were calculated. In addition to the 176 configurations described in Ref.…”

Section: First-principles Methodsmentioning

confidence: 99%

“…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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“…Other researchers have examined specific compounds using similar methods [14][15][16][17]. We have repeated this search and supplemented it with an investigation of the weakly interacting binaries drawn from the same groups.…”

Section: Chemical Species and Their Pairwise Interactionsmentioning

confidence: 99%

Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy

Widom

Huhn

Maiti

et al. 2013

Metall Mater Trans A

189

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The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of the constituent elements. However, first principles total energy calculations for the binaries reveal a set of distinct energy minimizing structures implying the likelihood of chemically ordered low temperature phases. We apply a hybrid Monte Carlo and molecular dynamics method to evaluate the temperature-dependent chemical order. Monte Carlo species swaps allow equilibration of the structure that cannot be achieved by conventional molecular dynamics. At 300 K a cesiumchloride ordering emerges between mixed (Nb,Ta) sites and mixed (Mo,W) sites. This order is lost at elevated temperatures.

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“…[17]). The HT approach has been used to find new materials and trends with data-mining algorithms [10,11,[18][19][20][21]. As an example, Madsen reported an ab-initio search for thermoelectrics containing Zn and Sb [22].…”

Section: Introductionmentioning

confidence: 99%

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

et al. 2011

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Several thousand compounds from the Inorganic Crystal Structure Database have been considered as nanograined, sintered-powder thermoelectrics with the high-throughput ab-initio AFLOW framework. Regression analysis unveils that the power factor is positively correlated with both the electronic band gap and the carrier effective mass, and that the probability of having large thermoelectric power factors increases with the increasing number of atoms per primitive cell. Avenues for further investigation are revealed by this work. These avenues include the role of experimental and theoretical databases in the development of novel materials.

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Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

Cited by 334 publications

References 291 publications

Ordered magnesium-lithium alloys: First-principles predictions

Ordered magnesium-lithium alloys: First-principles predictions

Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

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