Publications using kALDo

Preprints (8)

• M. Yazdani-Kachoei, B. Rabihavi, I. E. Brumboiu, S. Mehdi Vaez Allaei, I. Di Marco, Understanding the role of defects in the lattice transport properties of half-Heusler compounds: a machine learning analysis.

• Aloïs Castellano, J.P. Alvarinhas Batista, Olle Hellman, and Matthieu J. Verstraete, Mode-coupling formulation of heat transport in anharmonic materials.

• B Pota, P Ahlawat, G Csanyi, M Simoncelli, Thermal Conductivity Predictions with Foundation Atomistic Models.

• Penghua Ying, Wenjiang Zhou, Lucas Svensson, Erik Fransson, Fredrik Eriksson, Ke Xu, Ting Liang, Bai Song, Shunda Chen, Paul Erhart, Zheyong Fan, Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials.

• Yanzhou Wang, Zheyong Fan, Ping Qian, Miguel A Caro, Tapio Ala-Nissila, Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics.

• Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni, Davide Donadio,Effects of colored disorder on the heat conductivity of SiGe alloys from first principles.

• Zezhu Zeng, Zheyong Fan, Chen Chen, Ting Liang, Yue Chen, Geoff Thornton, Bingqing Cheng,Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3.

• G Romano, Openbte: a solver for ab-initio phonon transport in multidimensional structures.

2024 (15)

• Enrico Drigo, Thermoelectric effects in polar liquids and ionic conductors.

• Alfredo Fiorentino, Advances in lattice thermal transport in crystals and glasses.

• Dylan A. Folkner, Zekun Chen, Giuseppe Barbalinardo, Florian Knoop, Davide Donadio, Elastic moduli and thermal conductivity of quantum materials at finite temperature, J. Appl. Phys. 136, 221101 (2024).

• Cai, Zhuangli, Shangchao Lin, and Changying Zhao, Anomalous Diffuson and Locon-Dominated Wigner Multi-Channel Thermal Transport in Disordered and Shear-Aligned Polymers, Macromolecules (2024).

• Davide Tisi, Federico Grasselli,Lorenzo Gigli, Michele Ceriotti, Thermal transport of Li3PS4 solid electrolytes with ab initio accuracy, Phys. Rev. Mater. 8, 065403 (2024).

• Alfredo Fiorentino, Enrico Drigo, Stefano Baroni, Paolo Pegolo, Unearthing the foundational role of anharmonicity in heat transport in glasses, Phys. Rev. B 109, 224202 (2024).

• Fredrik Eriksson, Beyond Perturbation: Modeling Anharmonicity in Materials

• Haoyu Dong, Zhiqiang Li, Baole Sun, Yanguang Zhou, Linhua Liu, Jia-Yue Yang, Thermal transport in disordered wurtzite ScAlN alloys using machine learning interatomic potentials, Mater. Today Commun. 39 109213 (2024).

• Philip Yox, Frank T Cerasoli, Arka Sarkar, Genevieve Amobi, Gayatri Viswanathan, Jackson Voyles, Oleg l Lebedev, Davide Donadio, Kirill Kovnir, Organizing Chaos: Boosting Thermoelectric Properties by Ordering the Clathrate Framework of Ba8Cu16As30, Chem. Mater., 36(8), 3925-3932 (2024).

• Angela F. Harper, Kamil Iwanowski, William C. Witt, Mike C. Payne, Michele Simoncelli, Vibrational and thermal properties of amorphous alumina from first principles,Phys. Rev. Mater. 8, 043601 (2024).

• Zheyong Fan, Yang Xiao,Yanzhou Wang, Penghua Ying,Shunda Chen, Haikuan Dong, Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials, J. Condens. Matter Phys. 36 (24), 245901 (2024).

• Yuan, C., Sørensen, S.S., Du, T., Zhang, Z., Song, Y., Shi, Y., Neuefeind, J. and Smedskjaer, M.M.,Lattice dynamics and heat transport in zeolitic imidazolate framework glasses., J. Chem. Phys, 160(12) (2024.

• Guang Yang, Yuan-Bin Liu, Lei Yang, Bing-Yang Cao, Machine-learned atomic cluster expansion potentials for fast and quantum-accurate thermal simulations of wurtzite AlN, J. Appl. Phys. 135, 085105 (2024).

• Paolo Pegolo, Federico Grasselli, Thermal transport of glasses via machine learning driven simulations, Front. Mater. 11, 1369034 (2024).

• Jonathan Hunt, First-principles calculations of anharmonic phonons in diamond and silicon at high temperature and pressure

2023 (8)

• Z Cai, S Lin, MR Ahmadian‐Yazdi,Diffuson-Dominated and Ultra Defect-Tolerant Two-Channel Thermal Transport in Hybrid Halide Perovskites, Adv. Funct. Mater, 34, 2307648 (2023)

• Vasyl Kuryliuk,Viktoria Shevchenko, Computational Study of the Thermal Transport Properties of Hollow-Core Si Nanowires, IEEE 13th International Conference, NAP (2023).

• Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni, Hydrodynamic finite-size scaling of the thermal conductivity in glasses Npj Comput. Mater. 9, 157 (2023).

• Xing Xiang, Sylvain Patinet, Sebastian Volz, Yanguang Zhou, Quasilocalized vibrational modes as efficient heat carriers in glasses,

• Alfredo Fiorentino, Stefano Baroni, From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses, Phys. Rev. B 107, 054311 (2023).

• Giuliano Benenti, Davide Donadio, Stefano Lepri, Roberto Livi, Non-Fourier heat transport in nanosystems, La Rivista del Nuovo Cimento, 46(3), 105-161 (2023).

• Vasyl Kuryliuk, Ostap Tyvonovych, Sviatoslav Semchuk, Impact of Ge clustering on the thermal conductivity of SiGe nanowires: atomistic simulation study, Phys. Chem. Chem. Phys. 25(8), 6263-6269 (2023).

• Paolo Pegolo, Charge and heat transport in ionic conductors

2022 (12)

• Lei Yang, Bing-Yang Cao, Significant Anharmonicity of Thermal Transport in Amorphous Silica at High Temperature, Phys. Status Solidi-Rapid Res. Lett 16.11 2200217 (2022).

• Andrea Cepellotti, Jennifer Coulter, Anders Johansson, Natalya S Fedorova, Boris Kozinsky, Phoebe: a high-performance framework for solving phonon and electron Boltzmann transport equations, JPhys Materials 5.3 035003 (2022).

• Junjie Chen, Lingyu Meng, Computational Study of the Thermal Rectification Properties of a Graphene-Based Nanostructure, ACS omega 7.32 28030-28040 (2022).

• Søren S.Sørensen,Pawel P.Cielecki, Hicham Johra, Michal Bockowski, Esben Skovsen, Yuanzheng Yue, Morten M.Smedskjaer, Thermal conduction in a densified oxide glass: Insights from lattice dynamics, Mater. Today Commun. 32 104160 (2022).

• Fredrik Eriksson, Development and application of techniques for predicting and analysing phonon-derived materials properties.

• Giuseppe Barbalinardo, Zekun Chen, Haikuan Dong, Zheyong Fan, Davide Donadio, Barbalinardo et al. Reply, Phys. Rev. Lett. 128, 259602 (2022).

• Daniel Bruns, Theory and molecular simulation of lattice vibrational heat transport in carbon nanotubes.

• Daniel Bruns, Alireza Nojeh, A. Srikantha Phani, and Jörg Rottler, Comment on “Ultrahigh Convergent Thermal Conductivity of Carbon Nanotubes from Comprehensive Atomistic Modeling”, Phys. Rev. Lett. 128, 259601 (2022).

• Alexandros El Sachat, Peng Xiao, Davide Donadio, Frédéric Bonell, Marianna Sledzinska, Alain Marty, Céline Vergnaud, Hervé Boukari, Matthieu Jamet, Guillermo Arregui, Zekun Chen, Francesc Alzina, Clivia M. Sotomayor Torres & Emigdio Chavez-Ange, Effect of crystallinity and thickness on thermal transport in layered PtSe2, NPJ 2D Mater. Appl. 6(1), 32 (2022).

• Zhongwei Zhang, Yangyu Guo, Marc Bescond, Jie Chen, Masahiro Nomura , Sebastian Volz, How coherence is governing diffuson heat transfer in amorphous solids, Npj Comput. Mater. 8, 96 (2022).

• Paolo Pegolo, Stefano Baroni, Federico Grasselli, Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations Npj Comput. Mater. 8(1), 24 (2022).

2021 (4)

• Bo Zhang, Zheyong Fan, Changying Zhao, Xiaokun Gu, GPU_PBTE: an efficient solver for three and four phonon scattering rates on graphics processing units J. Phys.: Condens. Matter 33 495901 (2021).

• Riley Hanus, Ramya Gurunathan, Lucas Lindsay, Matthias T. Agne, Jingjing Shi, Samuel Graham, G. Jeffrey Snyder, Thermal transport in defective and disordered materials Appl. Phys. Rev. 8, 031311 (2021).

• Giuseppe Barbalinardo, Zekun Chen, Haikuan Dong, Zheyong Fan, Davide Donadio, Ultrahigh convergent thermal conductivity of carbon nanotubes from comprehensive atomistic modeling, Phys. Rev. Lett. 127, 025902 (2021).

• Nicholas W. Lundgren, Giuseppe Barbalinardo, Davide Donadio, Mode Localization and Suppressed Heat Transport in Amorphous Alloys, Phys. Rev. B 103, 024204 (2021).

2020 (2)

• Roman Anufriev, Christ Glorieux, Gerald Diebold, Advances in photothermal and photoacoustic metrology, J. Appl. Phys. 128,240402 (2020).

• Giuseppe Barbalinardo, Unraveling Heat Transport in Complex Materials: From Glasses to Nanostructures.