Results 1 to 10 of about 153,676 (265)

First-principles calculations on dislocations in MgO

Science and Technology of Advanced Materials
While ceramic materials are widely used in our society, their understanding of the plasticity is not fully understood. MgO is one of the prototypical ceramics, extensively investigated experimentally and theoretically. However, there is still controversy
Shin Kiyohara, Tomohito Tsuru, Yu Kumagai   +2 more
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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
doaj   +2 more sources

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
doaj   +1 more source

HMX/NMP cocrystal explosive: first-principles calculations [PDF]

Journal of Molecular Modeling, 2021
Abstract The band structure, total density of states and atomic orbit projected density of states analysis were performed to investigate HMX/NMP cocrystal by using the first-principles calculations. Results show that the HMX/NMP cocrystal is equipped with a direct band gap and the interactions between HMX and NMP molecules are rather weak.
Yi-Hua Du, Fu-Sheng Liu, Qi-Jun Liu, Bin Tang, Mi Zhong, Ming-Jian Zhang   +5 more
openaire   +2 more sources

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
doaj   +1 more source

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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First-Principles Calculation of Transport Coefficients [PDF]

Physical Review Letters, 1998
four pages, including four ...
Alfe D, Gillan MJ
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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
doaj   +1 more source

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
doaj   +1 more source