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First Principles Calculation of the Entropy of Liquid Aluminum [PDF]

Entropy, 2019
The information required to specify a liquid structure equals, in suitable units, its thermodynamic entropy. Hence, an expansion of the entropy in terms of multi-particle correlation functions can be interpreted as a hierarchy of information measures ...
Michael Widom, Michael Gao
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Magnetic-Moment-Induced Metal–Insulator Transition in ThMnXN (X = As, P): A First Principles Study

Magnetochemistry, 2022
In this work, we show magnetic-moment-induced metal–insulator transitions in ThMnXN (X = As, P) and elucidate some of the experimentally observed results obtained by Zhang et al. through a first principles density functional study.
Smritijit Sen, Haranath Ghosh
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First-Principles Study of χ₃-Borophene as a Candidate for Gas Sensing and the Removal of Harmful Gases

Nanomaterials, 2023
The potential application of borophene as a sensing material for gas-sensing devices is investigated in this work. We utilize density functional theory (DFT) to systematically study the adsorption mechanism and sensing performance of χ3-borophene to ...
Jia-Xing Duan, Yu-Ping Tian, Chao-Bo Wang, Lian-Lian Zhang   +3 more
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Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation [PDF]

Journal of Mining and Metallurgy. Section B: Metallurgy, 2012
The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram) approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have
Tang C., Zhou P., Zhao D.D., Yuan X.M., Tang Y., Wang P.S., Hu B., Du Y., Xu H.H.   +8 more
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Stabilization of L12 structured Cr3Cu precipitates in a Cu-4.06Cr-1.25Nb alloy with high high-temperature strength

Materials Research Letters, 2022
Stable L12 structured Cr3Cu precipitates were determined in a Cu-4.06Cr-1.25Nb alloy rather than b.c.c. structured Cr precipitates by transmission electron microscope (TEM) and three-dimension atom probe tomography (3DAP) at 450 oC.
Y. H. Yang, Q. Lei, P. Zhang, W. Y. Wang, X. K. Zhang, Y. P. Li, K. C. Zhou, Z. Li   +7 more
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In-Plane Strain Tuned Electronic and Optical Properties in Germanene-MoSSe Heterostructures

Nanomaterials, 2022
DFT calculations are performed to investigate the electronic and optical absorption properties of two-dimensional heterostructures constructed by Janus MoSSe and germanene.
Qing Pang, Hong Xin, Ruipeng Chai, Dangli Gao, Jin Zhao, You Xie, Yuling Song   +6 more
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Comprehensive mechanism of ferromagnetism enhancement in nitrogen-doped graphene

New Journal of Physics, 2021
Realizing the strong ferromagnetism (FM) with both the Curie temperature above room temperature and high magnetization in graphene, is key for its real application in future spintronics.
Maoyun Di, Lin Fu, Yuan Zhou, Hongzhe Pan, Yongjie Xu, Youwei Du, Nujiang Tang   +6 more
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Adsorption and Sensing Properties of Formaldehyde on Chemically Modified Graphene Surfaces

Crystals, 2022
Chemically modifying graphene (such as chemical doping) is a commonly used method to improve its formaldehyde sensing properties, but the microscopic mechanisms of heteroatoms in the adsorption and sensing process are still unclear.
Lunwei Yang, Wei Xiao, Jianwei Wang, Xiaowu Li, Ligen Wang   +4 more
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First-principles analysis on the nitrogen adsorption and diffusion in Ti alloy towards clarified diffusion mechanism in nitriding

Journal of Materials Research and Technology, 2022
Based on first-principles calculations, the adsorption and diffusion of the nitrogen atoms in Ti bulk and Ti surface layer were studied. Al doping is considered in the study of the surface layer.
Guotan Liu, Han Chen, Weihong Gao, Zhihao Huang, Yuxi Yang, Zifeng Li, Mufu Yan, Yu-dong Fu   +7 more
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Transition of the Interface between Iron and Carbide Precipitate From Coherent to Semi-Coherent

Metals, 2017
There are some precipitates that undergo transition from a coherent to semi-coherent state during growth. An example of such a precipitate in steel is carbide with a NaCl-type structure, such as TiC and NbC.
Hideaki Sawada, Shunsuke Taniguchi, Kazuto Kawakami, Taisuke Ozaki   +3 more
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