Crystal structure, electronic and elastic properties for novel Hf3AlN and Zr3AlN ceramics explored by first principles studies

2012 ◽  
Vol 407 (3) ◽  
pp. 547-550 ◽  
Author(s):  
Wenxia Feng ◽  
Haiquan Hu ◽  
Shouxin Cui ◽  
Guiqing Zhang ◽  
Zengtao Lv ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Elastic Properties ◽  
First Principles

First-Principles Study on the Structural, Electronic and Elastic Properties of Alloyed Austenite with Co and Ni

2012 ◽  
Vol 503-504 ◽  
pp. 684-687
Author(s):  
Z. Q. Lv ◽  
Z. P. Shi ◽  
Y. Li
Keyword(s):  
Crystal Structure ◽  
Elastic Properties ◽  
First Principles ◽  
Orthorhombic Structure ◽  
Ambient Conditions ◽  
First Principles Study ◽  
Crystal Type ◽  
Cubic Structure ◽  
Alloyed Austenite

The crystal structure of alloyed austenite distorted after Ni and Co replaced Fe. The crystal type of austenite changed from cubic structure to tetragon or orthorhombic structure due to the influence of Co and Ni. The ratio (B/G) for γ-Fe (C) is equal to 2.841, which is higher than that for other alloyed austenite with Co and Ni. The workability of alloyed austenite with Co and Ni are poorer than γ-Fe (C). The formation of alloyed austenite needs more energy than γ-Fe (C) at ambient conditions.

scholarly journals The layered uranyl silicate mineral uranophane-β: crystal structure, mechanical properties, Raman spectrum and comparison with the α-polymorph

2019 ◽  
Vol 48 (44) ◽  
pp. 16722-16736 ◽  
Author(s):  
Francisco Colmenero ◽  
Jakub Plášil ◽  
Jiří Sejkora
Keyword(s):  
Crystal Structure ◽  
Mechanical Properties ◽  
Raman Spectrum ◽  
Solid State ◽  
Elastic Properties ◽  
First Principles ◽  
Silicate Mineral

The crystal structure, elastic properties and Raman spectrum of the calcium uranyl silicate pentahydrate mineral uranophane-β, are studied using first-principles solid-state methods and compared with the corresponding information for the α polymorph.

scholarly journals First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo2ZrB2 and Mo2HfB2

Crystals ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 865
Author(s):  
Rachid Stefan Touzani ◽  
Manja Krüger
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Dynamic Instability ◽  
Ternary Alloys ◽  
Functional Theory ◽  
Unknown Density ◽  
Anisotropic Elastic

The Molybdenum rich ternary alloys Mo-M-B (M = Zr, Hf) contain, next to the Mo solid solution (bcc Mo with small amounts of Zr or Hf as substitutional atoms), the binary borides Mo2B, MB and MB2. Recently, it was found that there is also ternary Mo2MB2, but the crystal structure and further properties are currently unknown. Density functional theory (DFT) calculations were used not only to predict the crystal structure of the Mo2MB2 phases, but also to estimate the isotropic and anisotropic elastic properties like bulk, shear and Young’s modulus, as well as the Vickers hardness of these new borides. Several known crystal structures that fulfill the criterion of the chemical composition were investigated, and the AlMn2B2 type structure seems to be the most stable crystal structure for Mo2HfB2 and Mo2ZrB2 as there are no signs of electronic or dynamic instability. Regarding the elastic properties, it was found that Mo2HfB2 shows higher elastic moduli and is less elastically anisotropic than Mo2ZrB2.

Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study

2010 ◽  
Vol 49 (4) ◽  
pp. 814-819 ◽  
Author(s):  
Hui Li ◽  
Litong Zhang ◽  
Qingfeng Zeng ◽  
Junjie Wang ◽  
Laifei Cheng ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

2012 ◽  
Vol 54 ◽  
pp. 287-292 ◽  
Author(s):  
Xiao-Jun Chen ◽  
Meng-Xue Zeng ◽  
Ren-Nian Wang ◽  
Zhou-Sheng Mo ◽  
Bi-Yu Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study
Sign in / Sign up

Export Citation Format

Share Document