Empirical and Ab Initio Thermodynamic Models of Minerals and Melts
This is the home page for the five day MELTS/FPMD training school to be held on the island of Milos;
for the two to three day workshops held at Caltech, and elsewhere, please see the
alphaMELTS workshops page; for MELTS short courses held at Goldschmidt
and other conferences see the Goldschmidt 2016 page.
Early career scientists are invited to attend a training school on thermodynamic modeling of natural
silicate liquids and their equilibria with minerals and fluids, from atomistic to macroscopic scales.
The methods to be taught are the foundations of modern attempts to systemize igneous/metamorphic
petrology and the Earth's deep volatile (water and carbon) cycles and to make complex natural phenomena
computable. Students and young scientists from across the EU, and beyond, will learn the theory
underlying both the macroscopic and atomistic approaches and be trained in practical use of both
sets of modeling tools.
Lectures and practical tutorials will combine two quite different but complementary intellectual approaches.
The macroscopic approach will be based on the MELTS family of thermodynamic minimization algorithms.
The MELTS software package is widely used by petrologists and geochemists to predict the outcomes of melting and
crystallization processes, to compare with experiments or to design experimental campaigns, to assess the energy
budgets of igneous processes, to teach the principles of igneous petrology, and more. The atomistic approach will
use ab initio molecular dynamics based on the ABINIT density functional theory package. In first-principles
molecular dynamics (FPMD) atoms move according to Newtonian dynamics under the action of interatomic forces;
ionic forces are computed directly from the electronic structure of the system, which is obtained by solving an approximate
form of the Schrödinger equation. We will present different ensembles, statistical analysis of the MD runs, and
applications in geophysics; we will discuss path integral molecular dynamics.
Title: Empirical and Ab Initio Thermodynamic Models of Minerals and Melts
Instructors: Paul Asimow (Caltech), Razvan Caracas (École Normal Supérieure de Lyon, France)
Organizer: Ioannis Baziotis (Agricultural University of Athens, Greece)
Date: June 18th - 22nd, 2018
Venue: Milos Conference Center - George Eliopoulos, Adamas, Milos Island, Greece
The training school will be held at the Milos Conference Center, in the port of Adamas, on Milos Island Greece,
from 18th - 22nd June, 2018, and is sponsored by the European Geosciences Union and the Deep Carbon Observatory.
There is no registration fee but participants will need to cover the costs of getting to and from the island
of Milos. Accommodation costs for five nights during the workshop will be included on acceptance to the workshop;
details on how to apply to EGU for reimbursement will be available on the Logistics & Registration site soon.
The workshop is open to up to 40 undergraduate or postgraduate students, or scientists who have received
their highest degree within the past seven years (with allowance for parental leave where appropriate).
The training school is intended to cover a range of topics, including for MELTS:
- Evolution scenarios for magmatic processes modeled as a series of steps in temperature and pressure
(Gibbs energy minimization), temperature and volume (Helmholtz energy minimization), enthalpy and pressure
(entropy maximization) or entropy and pressure (enthalpy minimization)
- Isenthalpic (constant enthalpy), isentropic (constant entropy) or isochoric (constant volume) scenarios
utilized to explore magmatic processes: energy constrained assimilation, adiabatic decompression melting,
or post-entrapment crystallization in phenocryst melt inclusions
- Equilibrium computed in systems open to oxygen transfer at fixed chemical potential (fugacity) of oxygen
- Equilibrium and fractional crystallization of magmas modeled along a specified oxygen buffer
...and for FPMD:
- Introduction in density-functional theory based first-principles molecular dynamics
- Presentation of different ensembles: isocanonical, isokinetical, isoenergetic, etc.
- Statistical analysis of the results: thermalization vs production runs, pair distribution functions, structure factor
- Transport properties: diffusion, viscosity
- Thermodynamic integration, melting curves, crystallization
Introductory sessions will include talks describing the models and software, with short demonstrations.
Practical sessions will aim to give participants first hand experience using a variety of software interfaces.
Examples from the morning sessions will generally be expanded on in the afternoons, and some special calculations
will highlight features that are only available (or only convenient) on individual platforms. We hope to have time
for Q&A sessions with individual workshop organizers to address participants' particular interests. Links to
software front-ends and input files will be available for downloaded, nearer the time, by going to the Links tab above.
The approximate schedule will be:
- 17th June 2018: Travel to Milos
- 18th June 2018: Introduction to ABINIT
- 19th June 2018: Introduction to ABINIT
- 20th June 2018: Introduction to MELTS
- 21st June 2018: Introduction to MELTS
- 22nd June 2018: Fieldtrip
Links to MELTS software front-ends that will be demonstrated at the workshop will be made available by
clicking the Links tab above, nearer the time. We recommend that you install whichever front ends you are
interested in before the workshop (contact
the website admin for assistance). If you cannot install the software before the workshop, or prefer to wait
and see which interface you prefer, then thumb drives will be available with software and examples.
In the meantime... you can browse presentations and MELTS examples files from the most recent alphaMELTS workshop
held at Caltech, by clicking the Links tab above. The files will be updated nearer the time of this workshop.
Paul Asimow is Professor of Geology
and Geochemistry at Caltech. He developed pHMELTS and many of the tools since incorporated into alphaMELTS.
He has supervised a number of students and postdocs with MELTS-related projects, both to extend and improve
the underlying thermodynamic models and to apply the software to real world magmatic processes. He is
also involved in shock-wave experiments and theoretical calculations on silicate liquid and minerals.
is a Senior Researcher at the École Normal Supérieure de Lyon, France. He is
a computational mineral physicist interested in the functioning of planetary interiors.
He use ab initio methods based on the density-functional theory and the density-functional perturbation
theory to understand the behavior of minerals in a variety of planetary environments.
Ioannis Baziotis is Assistant Professor
in Mineralogy and Petrology at the Agricultural University of Athens, Greece. He studies the mineralogy,
petrology and geochemistry of terrestrial (mantle xenoliths, high and ultra-high pressure metamorphic rocks)
and extra-terrestrial materials (Martian meteorites and chondrites), including metamorphism and impact-related
processes inferred from Martian meteorites.
The European Geosciences Union is Europe’s premier geosciences union, dedicated to the pursuit
of excellence in the Earth, planetary, and space sciences for the benefit of humanity, worldwide. It was established in
2002 as a merger of the European Geophysical Society (EGS) and the European Union of Geosciences (EUG), and has headquarters in Munich, Germany.
The Deep Carbon Observatory (DCO) is a global community of physicists, geologists, and biologists
investigating life, energy, and the fundamentally unique chemistry of carbon. Using laboratory experiments, computational models,
and real-time observations, DCO's network of multi-disciplinary scientists are extending our understanding of carbon deep in Earth.