ALL-SCALE PREDICTIVE DESIGN OF HEAT MANAGEMENT MATERIAL STRUCTURES WITH APPLICATIONS IN POWER ELECTRONICS

Risultati finali

Website for project ALMA created.

Creation of dedicated AlmaBTE program's website

Online repository for material data relevant to AlmaBTE, with an application programming interface for easy data access and retrieval.

Report on communication activities

Document describing all communication activities undertaken during the project.

Publications on experimental validation of model

Manuscript on the comparison between simulation and experiments, on the validation structures of WP5.

Publication of validation with MD simulations for defects

A manuscript with the results of a comparison between AlmaBTE's results and MD results for suitable systems.

Submission for publication of AlmaBTE code

A manuscript describing AlmaBTE's functionalities and use, to be submitted to a peer reviewed computational physics journal.

Presentation of new substrate concepts at various conferences

Slides or proceedings showing that information about the new software has been disseminated at materials conferences.

Validation with MD simulations for III-V

Report on the comparison between AlmaBTE's ab initio predictions for III-V material structures, and results from empirical potential calculations.

Demonstration of fully interfaced AlmaBTE with TCAD software.

Report demonstrating the ability to link AlmaBTE to TCAD device simulations via the interface, detailing the test simulation benchmarks performed using the new thermal conduction modelling from AlmaBTE calculations.

Input/output interface protocol version 2

An improved version of the data exchange protocol from D4.1.

First version of AlmaBTE

A working version of AlmaBTE

Pubblicazioni

Phonon transport unveils the prevalent point defects in GaN

Autori: Ankita Katre, Jesús Carrete, Tao Wang, Georg K. H. Madsen, Natalio Mingo
Pubblicato in: Physical Review Materials, Numero 2/5, 2018, ISSN 2475-9953
Editore: APS
DOI: 10.1103/physrevmaterials.2.050602

Quasiballistic heat removal from small sources studied from first principles

Autori: Bjorn Vermeersch, Natalio Mingo
Pubblicato in: Physical Review B, Numero 97/4, 2018, ISSN 2469-9950
Editore: APS
DOI: 10.1103/PhysRevB.97.045205

Predictive Design and Experimental Realization of InAs/GaAs Superlattices with Tailored Thermal Conductivity

Autori: J. Carrete, B. Vermeersch, L. Thumfart, R. R. Kakodkar, G. Trevisi, P. Frigeri, L. Seravalli, J. P. Feser, A. Rastelli, N. Mingo
Pubblicato in: The Journal of Physical Chemistry C, Numero 122/7, 2018, Pagina/e 4054-4062, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.7b11133

Compact stochastic models for multidimensional quasiballistic thermal transport

Autori: Bjorn Vermeersch
Pubblicato in: Journal of Applied Physics, Numero 120/17, 2016, Pagina/e 175102, ISSN 0021-8979
Editore: American Institute of Physics
DOI: 10.1063/1.4965866

BoltzTraP2 , a program for interpolating band structures and calculating semi-classical transport coefficients

Autori: Georg K.H. Madsen, Jesús Carrete, Matthieu J. Verstraete
Pubblicato in: Computer Physics Communications, 2018, ISSN 0010-4655
Editore: Elsevier BV
DOI: 10.1016/j.cpc.2018.05.010

almaBTE : A solver of the space–time dependent Boltzmann transport equation for phonons in structured materials

Autori: Jesús Carrete, Bjorn Vermeersch, Ankita Katre, Ambroise van Roekeghem, Tao Wang, Georg K.H. Madsen, Natalio Mingo
Pubblicato in: Computer Physics Communications, Numero 220, 2017, Pagina/e 351-362, ISSN 0010-4655
Editore: Elsevier BV
DOI: 10.1016/j.cpc.2017.06.023

All-nitride AlxGa1−xN:Mn/GaN distributed Bragg reflectors for the near-infrared

Autori: Giulia Capuzzo, Dmytro Kysylychyn, Rajdeep Adhikari, Tian Li, Bogdan Faina, Aitana Tarazaga Martín-Luengo, Alberta Bonanni
Pubblicato in: Scientific Reports, Numero 7, 2017, Pagina/e 42697, ISSN 2045-2322
Editore: Nature Publishing Group
DOI: 10.1038/srep42697

Structural Complexity and Phonon Physics in 2D Arsenenes

Autori: Jesús Carrete, Luis J. Gallego, Natalio Mingo
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 8/7, 2017, Pagina/e 1375-1380, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.7b00366

Exceptionally Strong Phonon Scattering by B Substitution in Cubic SiC

Autori: Ankita Katre, Jesús Carrete, Bonny Dongre, Georg K. H. Madsen, Natalio Mingo
Pubblicato in: Physical Review Letters, Numero 119/7, 2017, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/PhysRevLett.119.075902

Influence of Antisite Defects on the Thermoelectric Properties of Fe 2 VAl

Autori: Subrahmanyam Bandaru, Ankita Katre, Jesús Carrete, Natalio Mingo, Philippe Jund
Pubblicato in: Nanoscale and Microscale Thermophysical Engineering, Numero 21/4, 2017, Pagina/e 237-246, ISSN 1556-7265
Editore: Taylor and Francis
DOI: 10.1080/15567265.2017.1355948

Evolution of thermal, structural, and optical properties of SiGe superlattices upon thermal treatment

Autori: Peixuan Chen, Tanja Etzelstorfer, Florian Hackl, Nebil A. Katcho, Hung-Tai Chang, Lukas Nausner, Sheng-Wei Lee, Thomas Fromherz, Julian Stangl, Oliver G. Schmidt, Natalio Mingo, Armando Rastelli
Pubblicato in: physica status solidi (a), Numero 213/3, 2016, Pagina/e 533-540, ISSN 1862-6300
Editore: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/pssa.201532468

Resonant phonon scattering in semiconductors

Autori: Bonny Dongre, Jesús Carrete, Ankita Katre, Natalio Mingo, Georg K. H. Madsen
Pubblicato in: Journal of Materials Chemistry C, Numero 6/17, 2018, Pagina/e 4691-4697, ISSN 2050-7534
Editore: Royal Society of Chemistry
DOI: 10.1039/C8TC00820E

Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity

Autori: B Dongre, T Wang, G K H Madsen
Pubblicato in: Modelling and Simulation in Materials Science and Engineering, Numero 25/5, 2017, Pagina/e 054001, ISSN 0965-0393
Editore: Institute of Physics Publishing
DOI: 10.1088/1361-651X/aa6f57

How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids

Autori: Fleur Legrain, Jesús Carrete, Ambroise van Roekeghem, Stefano Curtarolo, Natalio Mingo
Pubblicato in: Chemistry of Materials, Numero 29/15, 2017, Pagina/e 6220-6227, ISSN 0897-4756
Editore: American Chemical Society
DOI: 10.1021/acs.chemmater.7b00789

Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles

Autori: Nakib Haider Protik, Ankita Katre, Lucas Lindsay, Jesús Carrete, Natalio Mingo, David Broido
Pubblicato in: Materials Today Physics, Numero 1, 2017, Pagina/e 31-38, ISSN 2542-5293
Editore: Elsevier
DOI: 10.1016/j.mtphys.2017.05.004

Thermal transport through Ge-rich Ge/Si superlattices grown on Ge(0 0 1)

Autori: L Thumfart, J Carrete, B Vermeersch, N Ye, T Truglas, J Feser, H Groiss, N Mingo, A Rastelli
Pubblicato in: Journal of Physics D: Applied Physics, Numero 51/1, 2018, Pagina/e 014001, ISSN 0022-3727
Editore: Institute of Physics Publishing
DOI: 10.1088/1361-6463/aa98c5

Ab initio investigation of the anomalous phonon softening in FeSi

Autori: Robin Stern, Georg K. H. Madsen
Pubblicato in: Physical Review B, Numero 94/14, 2016, ISSN 2469-9950
Editore: APS
DOI: 10.1103/PhysRevB.94.144304

Ab initio phonon scattering by dislocations

Autori: Tao Wang, Jesús Carrete, Ambroise van Roekeghem, Natalio Mingo, Georg K. H. Madsen
Pubblicato in: Physical Review B, Numero 95/24, 2017, ISSN 2469-9950
Editore: APS
DOI: 10.1103/PhysRevB.95.245304

High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites

Autori: Ambroise van Roekeghem, Jesús Carrete, Corey Oses, Stefano Curtarolo, Natalio Mingo
Pubblicato in: Physical Review X, Numero 6/4, 2016, ISSN 2160-3308
Editore: American Physical Society
DOI: 10.1103/PhysRevX.6.041061

Cross-plane heat conduction in thin films with ab-initio phonon dispersions and scattering rates

Autori: Bjorn Vermeersch, Jesús Carrete, Natalio Mingo
Pubblicato in: Applied Physics Letters, Numero 108/19, 2016, Pagina/e 193104, ISSN 0003-6951
Editore: American Institute of Physics
DOI: 10.1063/1.4948968

Ab initio study of the effect of vacancies on the thermal conductivity of boron arsenide

Autori: Nakib Haider Protik, Jesús Carrete, Nebil A. Katcho, Natalio Mingo, David Broido
Pubblicato in: Physical Review B, Numero 94/4, 2016, ISSN 2469-9950
Editore: APS
DOI: 10.1103/PhysRevB.94.045207

Unraveling the dominant phonon scattering mechanism in the thermoelectric compound ZrNiSn

Autori: Ankita Katre, Jesús Carrete, Natalio Mingo
Pubblicato in: J. Mater. Chem. A, Numero 4/41, 2016, Pagina/e 15940-15944, ISSN 2050-7488
Editore: Royal Society of Chemistry
DOI: 10.1039/C6TA05868J

Temperature and Thickness Dependences of the Anisotropic In-Plane Thermal Conductivity of Black Phosphorus

Autori: Brandon Smith, Bjorn Vermeersch, Jesús Carrete, Eric Ou, Jaehyun Kim, Natalio Mingo, Deji Akinwande, Li Shi
Pubblicato in: Advanced Materials, 2016, ISSN 0935-9648
Editore: United Nations Industrial Developement Organization
DOI: 10.1002/adma.201603756

Basal-plane thermal conductivity of nanocrystalline and amorphized thin germanane

Autori: Gabriella Coloyan, Nicholas D. Cultrara, Ankita Katre, Jesús Carrete, Matt Heine, Eric Ou, Jaehyun Kim, Shishi Jiang, Lucas Lindsay, Natalio Mingo, David Broido, Joseph P. Heremans, Joshua Goldberger, Li Shi
Pubblicato in: Applied Physics Letters, Numero 109/13, 2016, Pagina/e 131907, ISSN 0003-6951
Editore: American Institute of Physics
DOI: 10.1063/1.4963704

Physically founded phonon dispersions of few-layer materials and the case of borophene

Autori: Jesús Carrete, Wu Li, Lucas Lindsay, David A. Broido, Luis J. Gallego, Natalio Mingo
Pubblicato in: Materials Research Letters, Numero 4/4, 2016, Pagina/e 204-211, ISSN 2166-3831
Editore: Taylor and Francis online
DOI: 10.1080/21663831.2016.1174163

Rashba semiconductor as spin Hall material: Experimental demonstration of spin pumping in wurtzite n -GaN:Si

Autori: R. Adhikari, M. Matzer, A. Tarazaga Martín-Luengo, M. C. Scharber, A. Bonanni
Pubblicato in: Physical Review B, Numero 94/8, 2016, ISSN 2469-9950
Editore: APS
DOI: 10.1103/PhysRevB.94.085205

Stretching magnetism with an electric field in a nitride semiconductor

Autori: D. Sztenkiel, M. Foltyn, G. P. Mazur, R. Adhikari, K. Kosiel, K. Gas, M. Zgirski, R. Kruszka, R. Jakiela, Tian Li, A. Piotrowska, A. Bonanni, M. Sawicki, T. Dietl
Pubblicato in: Nature Communications, Numero 7, 2016, Pagina/e 13232, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/ncomms13232

Risultati finali

Pubblicazioni

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