# Publications using kALDo

## Preprints (6)

* 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](https://arxiv.org/abs/2409.04430)

* 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](https://arxiv.org/abs/2408.12390)

* Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni, Davide Donadio,[Effects of colored disorder on the heat conductivity of SiGe alloys from first principles](https://arxiv.org/abs/2408.05155)

* Zezhu Zeng, Zheyong Fan, Chen Chen, Ting Liang, Yue Chen, Geoff Thornton, Bingqing Cheng,[Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3](https://arxiv.org/abs/2407.18510)

* Paolo Pegolo, Federico Grasselli,
[Thermal transport of glasses via machine learning driven simulations](https://arxiv.org/abs/2402.06479)

* G Romano,
[Openbte: a solver for ab-initio phonon transport in multidimensional structures](https://arxiv.org/abs/2106.02764)

## 2024 (11)

* Cai, Zhuangli, Shangchao Lin, and Changying Zhao, [Anomalous Diffuson and Locon-Dominated Wigner Multi-Channel Thermal Transport in Disordered and Shear-Aligned Polymers](https://pubs.acs.org/doi/epdf/10.1021/acs.macromol.4c00230), Macromolecules (2024).


* Davide Tisi, Federico Grasselli,Lorenzo Gigli, Michele Ceriotti, [Thermal transport of Li3PS4 solid electrolytes with ab initio accuracy](https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.8.065403), Phys. Rev. Mater. ***8.6***, 065403 (2024).


* Alfredo Fiorentino, Enrico Drigo, Stefano Baroni, Paolo Pegolo, [Unearthing the foundational role of anharmonicity in heat transport in glasses](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.109.224202), Phys. Rev. B ***109.22***, 224202 (2024).


* Fredrik Eriksson, [Beyond Perturbation: Modeling Anharmonicity in Materials](https://research.chalmers.se/publication/540860/file/540860_Fulltext.pdf)


* 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](https://www.sciencedirect.com/science/article/pii/S2352492824011942?casa_token=c7LgMcZwdLsAAAAA:0d5iitbkKJ-Y0v90-K6ZjyiXrmk4yqyYMHmGhNuWzhChNFEPWyYODKaUbxkWKReY5dc6lss), 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](https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.4c00419), 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](https://journals.aps.org/prmaterials/references/10.1103/PhysRevMaterials.8.043601),Phys. Rev. Mater. ***8.4***, 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](https://iopscience.iop.org/article/10.1088/1361-648X/ad31c2/meta), 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.](https://pubs.aip.org/aip/jcp/article/160/12/124502/3279728), 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](https://pubs.aip.org/aip/jap/article/135/8/085105/3266915/Machine-learned-atomic-cluster-expansion),
J. Appl. Phys. **135**, 085105 (2024).


* Jonathan Hunt,
[First-principles calculations of anharmonic phonons in diamond and silicon at high temperature and pressure](https://era.ed.ac.uk/handle/1842/41444)


## 2023 (7)

* Vasyl Kuryliuk,Viktoria Shevchenko,
[Computational Study of the Thermal Transport Properties of Hollow-Core Si Nanowires](https://ieeexplore.ieee.org/abstract/document/10310942),
IEEE 13th International Conference, NAP (2023).

* Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni, 
[Hydrodynamic finite-size scaling of the thermal conductivity in glasses](https://www.nature.com/articles/s41524-023-01116-2)	
Npj Comput. Mater.  **9**, 157 (2023).

* Xing Xiang, Sylvain Patinet, Sebastian Volz, Yanguang Zhou,
[Quasilocalized vibrational modes as efficient heat carriers in glasses](https://www.sciencedirect.com/science/article/pii/S0017931023003034),

* Alfredo Fiorentino, Stefano Baroni,
[From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.054311),
Phys. Rev. B **107**, 054311 (2023).

* Giuliano Benenti, Davide Donadio,  Stefano Lepri,  Roberto Livi,
[Non-Fourier heat transport in nanosystems](https://link.springer.com/article/10.1007/s40766-023-00041-w),
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](https://pubs.rsc.org/en/content/articlehtml/2023/cp/d2cp05185k),
Phys. Chem. Chem. Phys. ***25(8)***, 6263-6269 (2023).

* Paolo Pegolo,
[Charge and heat transport in ionic conductors](https://iris.sissa.it/handle/20.500.11767/130672)

## 2022 (12)

* Lei Yang,  Bing-Yang Cao,
[Significant Anharmonicity of Thermal Transport in Amorphous Silica at High Temperature](https://onlinelibrary.wiley.com/doi/full/10.1002/pssr.202200217),
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](https://iopscience.iop.org/article/10.1088/2515-7639/ac86f6/meta),
JPhys Materials **5.3** 035003 (2022). 

* Junjie Chen, Lingyu Meng,
[Computational Study of the Thermal Rectification Properties of a Graphene-Based Nanostructure](https://pubs.acs.org/doi/full/10.1021/acsomega.2c02041),
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](https://www.sciencedirect.com/science/article/pii/S235249282201011X),
Mater. Today Commun. **32**  104160 (2022).

* Fredrik Eriksson, 
[Development and application of techniques for predicting and analysing phonon-derived materials properties](https://research.chalmers.se/publication/531514/file/531514_Fulltext.pdf)
 

* Giuseppe Barbalinardo, Zekun Chen, Haikuan Dong, Zheyong Fan, Davide Donadio,
[Barbalinardo et al. Reply](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.259602),
Phys. Rev. Lett. **128**, 259602 (2022).

* Daniel Bruns,
[Theory and molecular simulation of lattice vibrational heat transport in carbon nanotubes](https://open.library.ubc.ca/soa/cIRcle/collections/ubctheses/24/items/1.0416244)

* Daniel Bruns, Alireza Nojeh, A. Srikantha Phani, and Jörg Rottler, 
[Comment on “Ultrahigh Convergent Thermal Conductivity of Carbon Nanotubes from Comprehensive Atomistic Modeling”](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.128.259601),
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](https://www.nature.com/articles/s41699-022-00311-x), 
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](https://www.nature.com/articles/s41524-022-00776-w), 
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](https://www.nature.com/articles/s41524-021-00693-4)
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](https://iopscience.iop.org/article/10.1088/1361-648X/ac268d/meta)
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](https://pubs.aip.org/aip/apr/article/8/3/031311/124794/Thermal-transport-in-defective-and-disordered)
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](https://doi.org/10.1103/PhysRevLett.127.025902), 	
Phys. Rev. Lett. **127**, 025902 (2021).

* Nicholas W. Lundgren, Giuseppe Barbalinardo, Davide Donadio,
[Mode Localization and Suppressed Heat Transport in Amorphous Alloys](https://doi.org/10.1103/PhysRevB.103.024204),
Phys. Rev. B **103**, 024204 (2021).


## 2020 (3)

* Roman Anufriev, Christ Glorieux,  Gerald Diebold,
 [Advances in photothermal and photoacoustic metrology](https://pubs.aip.org/aip/jap/article/128/24/240402/1027028),
J. Appl. Phys. **128**,240402 (2020).

* Giuseppe Barbalinardo,
[Unraveling Heat Transport in Complex Materials: From Glasses to Nanostructures](https://www.proquest.com/docview/2540546522?pq-origsite=gscholar&fromopenview=true&sourcetype=Dissertations%20&%20Theses) 

* Giuseppe Barbalinardo, Zekun Chen, Nicholas W. Lundgren, Davide Donadio, 
[Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids](https://aip.scitation.org/doi/10.1063/5.0020443),
J. Appl. Phys. **128**, 135104 (2020).