SUPR
Data mining of transition metal borides, nitrides and carbides
Dnr:

NAISS 2023/6-108

Type:

NAISS Medium Storage

Principal Investigator:

Igor Dimarco

Affiliation:

Uppsala universitet

Start Date:

2023-04-12

End Date:

2024-05-01

Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10403: Materials Chemistry

Tertiary Classification:

20501: Ceramics

Webpage:

Allocation

Abstract

Transition metal ceramics are relatively easy to synthesize and are suitable for a variety of applications, due to their limited costs. An important example is provided by hard and super-hard ceramics, which may be integrated in metal-matrix composites or offer stand-alone, low-cost alternatives to better performing but more costly materials. This has motivated much computational research on transition metal ceramics, where large datasets have been explored to predict materials with the right characteristics, to be then synthesized in the lab. In the last few years, the PI and co-investigators have performed the calculation of electronic, structural and mechanical properties of 240 compounds of chemical formula M2X, using density-functional theory (DFT). These calculations were run on resources provided by SNIC, as well as other foreign institutions in USA, Korea and China. In a first study, still unpublished, we have focused on the ground state of each compound, identifying materials with interesting characteristics, like a big hardness accompanied by an average ductility and, hence, a limited brittleness [W. Sun, D. Nafday, and I. Di Marco, ArXiv]. In the present proposal, we intend first to investigate all the remaining mestastable states. These mainly include transition metal borides, but also promising carbides and nitrides have been identified. We will focus on the search of materials with adequate hardness, ductility and melting point, as well as on understanding the descriptors of these characteristics. Next, we will focus on identifying what stable compounds are suitable for mechanical exfoliation, in accordance to our previous work on Mo2C [W. Sun, et al., Nanoscale 8, 15753 (2016)]. This will offer a realistic path for the synthesis of novel MXenes without resorting to chemical etching, which involves several disadvantages. The resources requested in this proposal are for an adequate storage space where we can collect all our data in one single location. So far, we have been storing partial calculations on various clusters, but this has become a problem over the years, since it has been prone to data loss and an inefficient communication among all the researchers involved in the data analysis. Additional calculations that will be necessary to complete our scientific tasks will be performed on computational resources already managed by the PI and co-investigators.