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RESEARCH PAPER · Computational Materials Science · 2021

Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis

Rasmus Tranås, Ole Martin Løvvik, Oliver Tomić, Kristian Berland

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Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysisOriginalAttaining Low Lattice Thermal Conductivity in Half-Heusler Sublattice Solid Solutions: Which Substitution Site Is Most Effective?8Machine Learning Approaches for Accelerating the Discovery of Thermoelectric Materials15In-line spectroscopy combined with multivariate analysis methods for endpoint determination in column chromatographic adsorption processes for herbal medicine8Machine Learning for Harnessing Thermal Energy: From Materials Discovery to System Optimization85d-Orbital-Driven Low Lattice Thermal Conductivity in TiRhBi: A Root for Potential Thermoelectric and Microelectronic Performance20First-principles calculations to investigate structural, elastic, electronic and thermodynamic properties of NbCoSn and VRhSn Half-Heusler compounds37Predicting lattice thermal conductivity via machine learning: a mini review104Predicting thermoelectric transport properties from composition with attention-based deep learning25Search for semiconducting materials among 18-electron half-Heusler alloys17Unlocking phonon properties of a large and diverse set of cubic crystals by indirect bottom-up machine learning approach30A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn7New Materials and Devices for Thermoelectric Power Generation6Role of volume change on the physics of thermoelectric half-Heusler compounds9Excellent Thermoelectric Performance in KBaTh (Th = Sb, Bi) Based Half-Heusler Compounds and Design of Actuator for Efficient and Sustainable Energy Harvesting Applications29Using Machine Learning Techniques to Discover Novel Thermoelectric Materials4Advances of machine learning in materials science: Ideas and techniques105Computational and Data‐Driven Development of Thermoelectric Materials0Machine Learning-Based Predictions for Half-Heusler Phases11Thermoelectric properties of half-Heusler alloys50Machine Learning-Based Predictions of Power Factor for Half-Heusler Phases5Thermoelectric properties of low thermal conductivity half Heuslers TiXPb (X = Ni, Pd, Pt): A first principles investigation10Machine learning for next-generation thermoelectrics16Disorder by design: high-entropy oxides as next generation thermoelectric materials11Machine learning based prediction of specific heat capacity for half-Heusler compounds3MACHINE LEARNING FOR THERMAL PROPERTIES OF INORGANIC CRYSTALS2Superior electron transport in the single-crystalline TiCoSb-based half-Heuslers46Predicting Lattice Thermal Conductivity in 2D Materials: Integrating Experiments, Theory, and Machine Learning4Tunable lattice thermal transport properties in high-entropy alloys through manipulating chemical short-range order guided by machine learning5A review of machine learning approaches for the discovery of thermoelectric materials3Role of Spin–Orbit Coupling in Modulating the Scattering Mechanisms and Transport Properties of NbFe-Based Half-Heusler Thermoelectric Materials5Prediction of ABX Compounds (X = As, Sn, Sb, Pb, or Bi) with the MgAgAs Structure Type and Their Crystal Lattice Parameters0Functionally graded thermoelectric materials/devices: a review on experimental techniques and computational modelling for performance improvement0A physics-informed neural network for temperature-dependent lattice thermal conductivity in half-Heusler compounds0Artificial intelligence and the frontier of phonon engineering: a perspective on discovering extreme thermal materials0Explainable machine learning for accelerating the discovery of low thermal conductivity thermoelectric materials0

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  1. Attaining Low Lattice Thermal Conductivity in Half-Heusler Sublattice Solid Solutions: Which Substitution Site Is Most Effective?

    Electronic Materials · 2022-01-05

    Rasmus Tranås, Ole Martin Løvvik, Kristian Berland

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  2. Machine Learning Approaches for Accelerating the Discovery of Thermoelectric Materials

    ACS symposium series · 2022-06-14

    Luis M. Antunes, Vikram Vikram, José J. Plata, Anthony V. Powell, Keith T. Butler, Ricardo Grau‐Crespo

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  3. In-line spectroscopy combined with multivariate analysis methods for endpoint determination in column chromatographic adsorption processes for herbal medicine

    Acupuncture and Herbal Medicine · 2022-08-22

    Cheng Jiang, Haibin Qu

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  4. Machine Learning for Harnessing Thermal Energy: From Materials Discovery to System Optimization

    ACS Energy Letters · 2022-09-02

    Man Li, Lingyun Dai, Yongjie Hu

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  5. d-Orbital-Driven Low Lattice Thermal Conductivity in TiRhBi: A Root for Potential Thermoelectric and Microelectronic Performance

    ACS Applied Energy Materials · 2022-10-26

    Sonu Prasad Keshri, Swapan Kumar Pati

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  6. First-principles calculations to investigate structural, elastic, electronic and thermodynamic properties of NbCoSn and VRhSn Half-Heusler compounds

    Results in Physics · 2022-11-25

    Job W. Wafula, John Wanjala Makokha, George S. Manyali

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  7. Predicting lattice thermal conductivity via machine learning: a mini review

    npj Computational Materials · 2023-01-10

    Yufeng Luo, Mengke Li, Hongmei Yuan, Huijun Liu, Ying Fang

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  8. Predicting thermoelectric transport properties from composition with attention-based deep learning

    Machine Learning Science and Technology · 2023-03-01

    Luis M. Antunes, Keith T. Butler, Ricardo Grau‐Crespo

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  9. Search for semiconducting materials among 18-electron half-Heusler alloys

    Solid State Communications · 2023-03-13

    Kaja Bilińska, Maciej J. Winiarski

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  10. Unlocking phonon properties of a large and diverse set of cubic crystals by indirect bottom-up machine learning approach

    Communications Materials · 2023-08-15

    Alejandro David Rodriguez, Changpeng Lin, Chen Shen, Kunpeng Yuan, Mohammed Al‐Fahdi, Xiaoliang Zhang, Hongbin Zhang, Ming Hu

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  11. A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

    Physica Scripta · 2023-10-04

    Prakash Khatri, Narayan Prasad Adhikari

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  12. New Materials and Devices for Thermoelectric Power Generation

    IntechOpen eBooks · 2023-10-25

    Basel I. Abed Ismail

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  13. Role of volume change on the physics of thermoelectric half-Heusler compounds

    Physical Review Materials · 2023-10-25

    M. Yazdani-Kachoei, Shaohan Li, Weiwei Sun, S. Mehdi Vaez Allaei, Igor Di Marco

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  14. Excellent Thermoelectric Performance in KBaTh (Th = Sb, Bi) Based Half-Heusler Compounds and Design of Actuator for Efficient and Sustainable Energy Harvesting Applications

    Crystals · 2023-10-29

    Debidatta Behera, Boumaza Akila, Rabie Amraoui, Salim Kadri, Sanat Kumar Mukherjee, Mostafa Mohamed Salah, Ahmed Saeed

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  15. Using Machine Learning Techniques to Discover Novel Thermoelectric Materials

    IntechOpen eBooks · 2023-10-31

    Ebrar Yıldırım, Övgü Ceyda Yelgel

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  16. Advances of machine learning in materials science: Ideas and techniques

    Frontiers of Physics · 2023-11-24

    Sue Sin Chong, Yi Sheng Ng, Hui‐Qiong Wang, Jin‐Cheng Zheng

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  17. Computational and Data‐Driven Development of Thermoelectric Materials

    Unknown journal · 2023-12-08

    Prashun Gorai, Michael Y. Toriyama

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  18. Machine Learning-Based Predictions for Half-Heusler Phases

    Inorganics · 2023-12-22

    Kaja Bilińska, Maciej J. Winiarski

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  19. Thermoelectric properties of half-Heusler alloys

    International Materials Reviews · 2024-01-15

    Rongchun Chen, Huijun Kang, Ruonan Min, Zongning Chen, Enyu Guo, Xiong Yang, Tongmin Wang

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  20. Machine Learning-Based Predictions of Power Factor for Half-Heusler Phases

    Crystals · 2024-04-09

    Kaja Bilińska, Maciej J. Winiarski

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  21. Thermoelectric properties of low thermal conductivity half Heuslers TiXPb (X = Ni, Pd, Pt): A first principles investigation

    Computational Materials Science · 2024-07-27

    Prakash Khatri, Narayan Prasad Adhikari, Prasenjit Ghosh

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  22. Machine learning for next-generation thermoelectrics

    Materials Today Energy · 2024-09-30

    Kıvanç Sağlık, Siddharth Srinivasan, Varsha Victor, Xizu Wang, Wei Zhang, Qingyu Yan

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  23. Disorder by design: high-entropy oxides as next generation thermoelectric materials

    Journal of Materials Chemistry A · 2025-01-01

    Subhra Sourav Jana, Ritwik Banerjee, Tanmoy Maiti

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  24. Machine learning based prediction of specific heat capacity for half-Heusler compounds

    AIP Advances · 2025-01-01

    Laxman Chaudhary, Keshab Chaudhary, Ambika Shahi, Kedar Nath Jaiswal, Dipendra Prasad Kalauni, Se‐Hun Kim, Madhav Prasad Ghimire

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  25. MACHINE LEARNING FOR THERMAL PROPERTIES OF INORGANIC CRYSTALS

    Annual Reviews of Heat Transfer · 2025-01-01

    Ogheneyoma Aghoghovbia, Joshua Ojih, Mingjun Hu

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  26. Superior electron transport in the single-crystalline TiCoSb-based half-Heuslers

    Nature Communications · 2025-02-24

    Sheng Ye, Shizhen Zhi, Xiaojing Ma, Xin Bao, Peng Zhao, Jinxuan Cheng, Sichen Duan, Chenhao Lin, Zuoxu Wu, Shanquan Chen, Jiamin Qiu, Li Yin, Xuanhe Zhang, Yifan Zhou, Feng Jiang, Zuhuang Chen, Feng Cao, Yuhao Fu, Qian Zhang, Jun Mao

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  27. Predicting Lattice Thermal Conductivity in 2D Materials: Integrating Experiments, Theory, and Machine Learning

    FlexTech · 2025-06-01

    Jie Zhu, Yajing Sun

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  28. Tunable lattice thermal transport properties in high-entropy alloys through manipulating chemical short-range order guided by machine learning

    Materials & Design · 2025-06-04

    Shihua Ma, Shijun Zhao

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  29. A review of machine learning approaches for the discovery of thermoelectric materials

    Advances in Physics X · 2025-07-27

    Övgü Ceyda Yelgel, Celal Yelgel

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  30. Role of Spin–Orbit Coupling in Modulating the Scattering Mechanisms and Transport Properties of NbFe-Based Half-Heusler Thermoelectric Materials

    ACS Applied Energy Materials · 2025-09-18

    Shivalingam Goud Sara, A. Arya, Amrita Bhattacharya

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  31. Prediction of ABX Compounds (X = As, Sn, Sb, Pb, or Bi) with the MgAgAs Structure Type and Their Crystal Lattice Parameters

    Inorganic Materials Applied Research · 2025-09-24

    N. N. Kiseleva, V. A. Dudarev, A. V. Stolyarenko, Oleg Valentinovich Sen'ko, A. A. Dokukin, Yu. O. Kuznetsova

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  32. Functionally graded thermoelectric materials/devices: a review on experimental techniques and computational modelling for performance improvement

    RSC Advances · 2026-01-01

    Shardul Rai, Abhishek Tewari, Ankit Gupta

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  33. A physics-informed neural network for temperature-dependent lattice thermal conductivity in half-Heusler compounds

    Scripta Materialia · 2026-06-08

    Tika Restianingsih, Chenyu Shen, Yoshihiro Gohda

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  34. Artificial intelligence and the frontier of phonon engineering: a perspective on discovering extreme thermal materials

    Journal of Materials Science Materials Theory · 2026-07-16

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  35. Explainable machine learning for accelerating the discovery of low thermal conductivity thermoelectric materials

    Journal of Alloys and Compounds · 2026-10-01

    Shuaijie Wang, Jiayin Zhang, Yuli Yan, Xinying Li, Yunan Lang, Shuaibo Hao, Guangbiao Zhang

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