PUBLICATIONS

Phase diagrams and elastic properties of the Fe-Cr-Al alloys: A first-principles based study

The phase diagrams and elastic properties of the Fe-Cr-Al alloys in full-temperature and all-compositional ranges are calculated. By combining first-principles calculations and cluster variation method, binary and ternary phase diagrams are obtained. A new ternary ordered phase B32 which is different from ternary extension of binary phases appears in the ternary section around temperature of 600 K. The binary FeAl phases show an extremely high solubility for Cr, while the binary CrAl phase solid solution has a low solubility for Fe.

This paper is published on Calphad.
R Wang, X Zhang, H Wang, J Ni. Phase diagrams and elastic properties of the Fe-Cr-Al alloys: A first-principles based study, Calphad 64, 55-65(2019)

PUBLICATIONS

Machine Learning-Aided Design of Materials with Target Elastic Properties

We have presented a set of universal descriptors which combines atomic properties with crystal fingerprint to build interpretable models for elastic property prediction. This approach is demonstrated powerful to the prediction of elastic moduli with minor deviations with respect to density functional theory (DFT) based calculations. Besides, Zeng has developed an effective method to evaluate the influence of each descriptor, and find bond strength related properties are most important, which indicates that the ML model captures the underlying physics of the bulk and shear moduli.

This paper is published on The Journal of Physical Chemistry C. With this method, it would be more efficient for high throughout screening and materials design.
S Zeng, G Li, Y Zhao, R Wang, J Ni. Machine Learning Aided Design of Materials with Target Elastic Properties, The Journal of Physical Chemistry C(2019)

NEWS

The website of Jun Ni' Laboratory established!

PUBLICATIONS

Multigap anisotropic superconductivity in borophenes

We use ab initio anisotropic Migdal-Eliashberg formalism to examine the pairing mechanism and the nature of the superconducting gaps in experimentally fabricated borophenes. Our results indicate that the superconducting transition is dominated by a standard phonon-mediated mechanism, and multiple anisotropic superconducting gaps with critical temperatures Tc even approaching 33 K are present in the freestanding form of the fabricated borophenes. These findings provide a different perspective for superconductivity in borophenes.

This paper is published on PHYSISCAL REVIEW B.
Y Zhao, S Zeng, C Lian, Z Dai, S Meng, J Ni. Multigap anisotropic superconductivity in borophenes, The Journal of Physical Chemistry C(2018)

Welcome

Jun Ni's Laboratory is committed to the research of electronic, magnetic and superconducting propeties of low-dimentional materials by density-functional calculations. Besides, we are trying to find opportunities for further breakthroughs in machine learning to provide even greater advances in the automated design and discovery of materials. Welcome to join us or feel free to contact us.
(Email: junni@mail.tsinghua.edu.cn Tel: 010-62772781)