Guiding the experimental discovery of magnesium alloys

Abstract

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.

AFLOW: An automatic framework for high-throughput materials discovery

“…IV. Occasionally, fully relaxed calculations by Aflow (cell volume and shape and the basis atom coordinates inside the cell) turn up as ground state structures that do not yet have known experimental prototypes [7,[16][17][18][19][20][21][22][23][24][25]. When identified, they are also added to the structure database.…”

“…The HT concept has already become an effective and efficient tool for materials discovery [1][2][3][4][5][6][7][8] and development [9][10][11][12][13]. Examples of computational materials HT applications include combinatorial discovery of superconductors [1], Pareto-optimal search for alloys and catalysts [14,15], data-mining of quantum calculations applying principle-component analysis to uncover new compounds [5][6][7][16][17][18][19][20][21][22][23][24][25], Kohn-anomalies search in ternary lithiumborides [26][27][28], and multi-optimization techniques used for the study of high-temperature reactions in multicomponent hydrides [29][30][31].…”

Stable ordered structures of binary technetium alloys from first principles

“…This protocol, of searching many enumerated derivative structures and exhaustively exploring experimentally reported structures, is expected to give a reasonable balance between high-throughput speed and scientific accuracy to determine miscibility, or lack thereof, in Tc alloys (a detailed discussion on the reliability of the method appeared in Refs. 13,24 ). In Ref.…”

Magnesium–Gold Alloy Formation by Underpotential Deposition of Magnesium onto Gold from Nitrate Melts

“…It should be noted that the presence of traces of water in magnesium melts cancels out the advantages of the melts as compared to the magnesium aqueous solutions. A key factor that contributes to this issue is that the backbone of magnesium nitrate hexahydrate octahedral complex is the magnesium cation [Mg(H 2 O) 6 ] 2+ , which is very stable and does not release water thermally before it transforms into MgO.…”

“…These have been developed [3,4] and increasingly used in many industries [5][6][7]. These gold-based metal catalyst are very active at low temperatures and are almost certainly more active than any other equivalent noble metal catalyst [5].…”