Computational Materials Design Of Transport Properties

Research Project, 2015 – 2020

Description missing.

Participants

Funding

Related Areas of Advance and Infrastructure

Sustainable development

Driving Forces

Nanoscience and Nanotechnology

Areas of Advance

C3SE (-2020, Chalmers Centre for Computational Science and Engineering)

Infrastructure

Materials Science

Areas of Advance

Publications

Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy

Strategic Optimization of the Electronic Transport Properties of Pseudo-Ternary Clathrates

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H

High-Throughput Characterization of Transition Metal Dichalcogenide Alloys: Thermodynamic Stability and Electronic Band Alignment

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈AlₓGa₁₆₋ₓGe₃₀

Storing energy with molecular photoisomers

Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations

Exciton landscape in van der Waals heterostructures

Extremely anisotropic van der Waals thermal conductors

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd–Au–H

To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule

WulffPack: A Python package for Wulff constructions

Order-Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties

Luminescence Quenching via Deep Defect States: A Recombination Pathway via Oxygen Vacancies in Ce-Doped YAG

Dynasor - A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations

Atomic scale modeling of ordering phenomena

More information

Project Web Page

https://materialsmodeling.org

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