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Related Experiment Video

Updated: Apr 14, 2026

Author Spotlight: Accelerating Discovery in Microporous Material Chemistry

Author Spotlight: Accelerating Discovery in Microporous Material Chemistry

Published on: October 6, 2023

Conceptual inorganic materials discovery - a road map.

Martin Jansen¹

¹Max-Planck Institut für Festkörperforschung, Heisenbergstr. 1, 70569, Stuttgart, Germany.

Advanced Materials (Deerfield Beach, Fla.)

|April 23, 2015

Summary

Predicting new materials is now possible. The Energy Landscape Concept maps chemical compounds and their properties computationally, enabling rational materials design and synthesis.

Keywords:

calculation of phase diagrams energy landscape concept inorganic materials discovery metastable materials structure prediction

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Published on: October 12, 2019

Area of Science:

Materials Science
Computational Chemistry
Solid-State Physics

Background:

Predicting novel solid materials is crucial for innovation but currently lacks predictability.
Existing methods struggle to rationally plan the synthesis of new materials.

Purpose of the Study:

To present a new conception for the rational planning of new materials synthesis.
To introduce the Energy Landscape Concept of Chemical Matter for materials discovery.

Main Methods:

Utilizing atomic configuration space and potential energies to map chemical compounds.
Identifying stable and metastable material candidates by searching potential energy landscapes computationally.
Calculating phase diagrams, including metastable states, from first principles at finite temperatures.

Main Results:

Each minimum in the potential energy hyperspace represents a chemically viable compound.
The energy landscape computationally represents all known and unknown chemical compounds.
Material properties are intrinsically linked to their position on the energy landscape.

Conclusions:

The Energy Landscape Concept provides a physically consistent and complete framework for materials discovery.
Computational identification of stable and metastable materials enables rational synthesis planning.
The approach has been validated experimentally, proving its feasibility for discovering new solids.