First-principles calculation of the adhesion work, fracture toughness and tensile behavior of the Fe/MCs (M = Nb and Ta) interfaces by two different optimization methods

Adhesion Work

Micromechanism in fracture toughness of NbCr2 laves phase improved by nickel alloying: first-principles calculation

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2020.158040 ◽

2021 ◽

Vol 857 ◽

pp. 158040

Author(s):

Haitang Huang ◽

Guifa Li ◽

Xuan Xiao ◽

Shiqiang Lu ◽

Ping Peng

Keyword(s):

Fracture Toughness ◽

First Principles ◽

Laves Phase ◽

First-principles calculation of interfacial stability, energy, electronic properties, ideal tensile strength and fracture toughness of SiC/BN interface

Applied Physics A ◽

10.1007/s00339-021-04289-z ◽

2021 ◽

Vol 127 (2) ◽

Author(s):

Jie Lu ◽

Kang Guan ◽

Pinggen Rao ◽

Qingfeng Zeng ◽

Jiantao Liu ◽

...

Keyword(s):

Fracture Toughness ◽

Tensile Strength ◽

Electronic Properties ◽

First Principles ◽

Interfacial Stability ◽

Stability Energy

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

Le Journal de Physique Colloques ◽

10.1051/jphyscol:19816181 ◽

1981 ◽

Vol 42 (C6) ◽

pp. C6-625-C6-627 ◽

Cited By ~ 2

Author(s):

P. E. Van Camp ◽

V. E. Van Doren ◽

J. T. Devreese

Keyword(s):

First Principles ◽

Phonon Spectra

First-Principles Calculation of a Chloride Susceptibility Index as a Scientific Descriptor for Repassivation Property of Corrosion Resistant Alloys

SSRN Electronic Journal ◽

10.2139/ssrn.3581344 ◽

2020 ◽

Author(s):

Huibin Ke ◽

Tianshu Li ◽

Pin Lu ◽

Gerald S. Frankel ◽

Christopher D. Taylor

Keyword(s):

First Principles ◽

Corrosion Resistant ◽

Susceptibility Index

A FIRST-PRINCIPLES CALCULATION OF THE MAGNETIC MOMENT AND ELECTRONIC STRUCTURE FOR SELECTED HALF-HEUSLER ALLOYS

Modern Trends in Physics Research ◽

10.1142/9789814317511_0005 ◽

2011 ◽

Author(s):

SAMY H. ALY ◽

RIHAM SHAPARA ◽

SHERIF YEHIA

Keyword(s):

Electronic Structure ◽

Magnetic Moment ◽

First Principles ◽

Heusler Alloys ◽

First-principles calculation of the structural, electronic and optical properties of GaSe_(1-x) S_(x) (x = 0, 0.25, 0.5 and 1) compounds

Advances in Materials and Processing Technologies ◽

10.1080/2374068x.2021.1939991 ◽

2021 ◽

pp. 1-13

Author(s):

Mohamed Al-Hattab ◽

L’Houcine Moudou ◽

younes Chrafih ◽

Khalid Rahmani ◽

Mohammed Khenfouch ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Electronic And Optical Properties

First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

Journal of Molecular Modeling ◽

10.1007/s00894-021-04803-3 ◽

2021 ◽

Vol 27 (6) ◽

Author(s):

Wen-Guang Li ◽

Yun-Dan Gan ◽

Zhi-Xin Bai ◽

Ming-Jian Zhang ◽

Fu-Sheng Liu ◽

...

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

2021 4th International Conference on Electron Device and Mechanical Engineering (ICEDME) ◽

First principles calculation of resistive random access memory based on multi-layer 2H phase molybdenum disulfide resistive layer

10.1109/icedme52809.2021.00013 ◽

2021 ◽

Author(s):

Renjie Ding ◽

Yuehua Dai ◽

Jianhua Gao ◽

Lihua Huang ◽

Peng Wang

Keyword(s):

Molybdenum Disulfide ◽

First Principles ◽

Random Access ◽

Random Access Memory ◽

Resistive Random Access Memory ◽

Access Memory ◽

Resistive Layer

Experimental study, first-principles calculation and thermodynamic modelling of the Cr–Fe–Nb–Sn–Zr quinary system for application as cladding materials in nuclear reactors.

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2020.152692 ◽

2021 ◽

Vol 544 ◽

pp. 152692

Author(s):

Paul Lafaye ◽

Caroline Toffolon-Masclet ◽

Jean-Claude Crivello ◽

Jean-Marc Joubert

Keyword(s):

Experimental Study ◽

First Principles ◽

Nuclear Reactors ◽

Thermodynamic Modelling ◽

Quinary System

Hybrid improper ferroelectricity and pressure-induced enhancement of polarization in Ba3Ce2O7 predicted by a first-principles calculation

Physical Review Materials ◽

10.1103/physrevmaterials.4.074407 ◽

2020 ◽

Vol 4 (7) ◽

Author(s):

Bu Hang Chen ◽

Xiao Qiang Liu ◽

Xiang Ming Chen

Keyword(s):

First Principles ◽