Thermodynamic database development for some hydrous minerals and alloys

SNIC 2018/3-348


SNAC Medium Compute

Principal Investigator:

Surendra Saxena


Florida International University

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10403: Materials Chemistry

Tertiary Classification:

10105: Computational Mathematics



We would like to request renewal of our SNIC 2017/1-301 proposal. Results which were obtained during 2017/1 run are being prepared for publication as two manuscripts. In addition, computation of multi-component alloys will be extended to their elastic properties. Water covers about 71% of Earth's surface. Among the terrestrial planets, more water is present on the earth than anywhere else. The origin of water on the earth is not understood. There are many mutually compatible hypotheses on the accumulation of water on Earth's surface over the past 4.6 billion years in sufficient quantity to form oceans. Recent measurements of the chemical composition of Moon rocks support that Earth was born with its water already present. A sizable quantity of water could have been in the material that formed Earth. Our recent work on the nature of the material that condensed in the region of the nebula where Earth may have formed shows that some hydrous minerals were part of the solids that condensed at low temperatures. These could be brucite, serpentines, amphiboles, micas and more. These minerals may subsequently be buried and become part of the Earth’s mantle and even the core. However to demonstrate this by calculation of chemical equilibrium by Gibbs energy minimization, we need to have equations of state for these minerals. The primary objective of this proposal is to calculate equations of state for different hydrous minerals using DFT code. Examples of these minerals are talc, antigorite, anthophyllite, phlogopite and others. Another focus of this project is on developing a novel ab initio approach, which can quickly design new high performance structural alloys for the application of FE power plants. In the current project, we will mainly take in charge of high-throughput DFT simulations and computational thermodynamics of the selected multicomponent alloy systems for the FE power plant applications.