Exploring the High-Pressure Materials Genome

Abstract

A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by predicting the composition, structure, and properties of high-pressure compounds. However, such techniques are usually computationally expensive and not suitable for large-scale combinatorial exploration. On the other hand, data-driven computational approaches using large materials databases are useful for the analysis of energetics and stability of hundreds of thousands of compounds, but their utility for materials discovery is largely limited to idealized conditions of zero temperature and pressure. Here, we present a novel framework combining the two computational approaches, using a simple linear approximation to the enthalpy of a compound in conjunction with ambient-conditions data currently available in high-throughput databases of calculated materials properties. We demonstrate its utility by explaining the occurrence of phases in nature that are not ground states at ambient conditions and estimating the pressures at which such ambient-metastable phases become thermodynamically accessible, as well as guiding the exploration of ambient-immiscible binary systems via sophisticated structural search methods to discover new stable high-pressure phases.arXiv:1802.06900v1 [cond-mat.mtrl-sci]

Lattice Dynamics Study of Elemental Bismuth under High Pressure

“…9 Thus, if we consider only the case of the I, II, III and V phases, both the pressure dependence of their formation enthalpy and of their volume agree well between our work and that of Haussermann et al 9 In contrast to our work and of that of Haussermann et al, 9 Amsler and coworkers found that the II phase can be stabilized with respect to phases I and III at 0 K between 2 and 2.8 GPa. 46,47 Note that as in our work, they found that phase IV can be stabilized at 0 K, but at slightly lower pressure (about 7.5GPa) and that phase V becomes the most stable phase at about 12-13 GPa. 46,47 Kartoon and Makov also found that Bi-II is the most stable phase between 1.9 and 3.6 GPa, but they did not perform calculations neither for β-Bi nor Bi-IV.…”

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials

“…An interesting methodology that aims to decrease the expensive computational need for the creation of large-scale databases, for instance in materials under pressure, was proposed by Amsler [343]. Although simple in spirit, this framework approximates the enthalpy of stable compounds at ambient conditions with a linear approximation to the enthalpy (at high pressure limit) of compounds based in data from databases of calculated materials properties.…”

Ternary mixed-anion semiconductors with tunable band gaps from machine-learning and crystal structure prediction

“…The Bell-Evans-Polanyi principle is exploited by aligning the initial MD velocities along soft-mode directions in order to accelerate the search (34,35). In the past, the MHM has been successfully employed to predict or resolve the structure of a wide class of materials (36)(37)(38)(39)(40)(41)(42)(43).…”