Effect of Mo on the phase stability and elastic mechanical properties of Ti–Mo random alloys from ab initio calculations

2017 ◽  
Vol 29 (43) ◽  
pp. 435703 ◽  
Author(s):  
Peiyu Cao ◽  
Fuyang Tian ◽  
Yandong Wang
Keyword(s):  
Mechanical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Random Alloys

Phase stability of Li–Mn–O oxides as cathode materials for Li-ion batteries: insights from ab initio calculations

2014 ◽  
Vol 16 (23) ◽  
pp. 11233-11242 ◽  
Author(s):  
R. C. Longo ◽  
F. T. Kong ◽  
Santosh KC ◽  
M. S. Park ◽  
J. Yoon ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Cathode Materials ◽  
Chemical Potential ◽  
Li Ion Batteries ◽  
Li Ion ◽  
O Phase

The Li–Mn–O phase diagram as a function of the chemical potential of Li and O and the pH.

NiTiSn a material of technological interest: Ab initio calculations of phase stability and defects

2014 ◽  
Vol 46 ◽  
pp. 103-110 ◽  
Author(s):  
Catherine Colinet ◽  
Philippe Jund ◽  
Jean-Claude Tédenac
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Technological Interest

scholarly journals First-principles study of Zr–N crystalline phases: phase stability, electronic and mechanical properties

RSC Advances ◽  
2017 ◽  
Vol 7 (8) ◽  
pp. 4697-4703 ◽  
Author(s):  
Shuyin Yu ◽  
Qingfeng Zeng ◽  
Artem R. Oganov ◽  
Gilles Frapper ◽  
Bowen Huang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Evolutionary Algorithm ◽  
Phase Stability ◽  
First Principles ◽  
Variable Composition ◽  
Crystalline Phases ◽  
First Principles Study ◽  
N Compounds

Using a variable-composition ab initio evolutionary algorithm, we investigate stability of various Zr–N compounds.

AB INITIO CALCULATION OF THE ELECTRONIC AND MECHANICAL PROPERTIES OF TRANSITION METALS AND THEIR NITRIDES

2004 ◽  
Vol 18 (07n08) ◽  
pp. 281-289 ◽  
Author(s):  
CHENG-BIN LI ◽  
MING-KAI LI ◽  
FU-QING LIU ◽  
XIANG-JUN FAN
Keyword(s):  
Mechanical Properties ◽  
Transition Metals ◽  
Ab Initio Calculations ◽  
Charge Density ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Of States ◽  
Ab Initio Calculation ◽  
Structural And Electronic Properties

The results of ab initio calculations of the bulk moduli (B0) and related structural and electronic properties of selected transition metals and their nitrides are presented. There is a correlation between B0 and valence charge density. B0 does not vary monotonically with the addition of d electrons. Charge density and density of states (DOS) plots enable us to explain it.

Phase stability of diamond nanocrystals upon pulsed-laser-induced liquid-solid interfacial reaction: Experiments and ab initio calculations

2004 ◽  
Vol 84 (9) ◽  
pp. 1471-1473 ◽  
Author(s):  
Cheng-Xin Wang ◽  
Yu-Hua Yang ◽  
Qiu-Xiang Liu ◽  
Guo-Wei Yang ◽  
Yu-Liang Mao ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Interfacial Reaction ◽  
Phase Stability ◽  
Pulsed Laser
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