First-principles Study of Crystal Structure Prediction, Electronic, Thermodynamic and Mechanical Properties of Al-Li Binary System

2021 ◽  
pp. 102920
Author(s):  
Yan Huang ◽  
Xiaozhe Zhang ◽  
Shaodong Sun
Keyword(s):  
Crystal Structure ◽  
Mechanical Properties ◽  
Binary System ◽  
First Principles ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
First Principles Study

scholarly journals Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure

RSC Advances ◽  
2018 ◽  
Vol 8 (69) ◽  
pp. 39650-39656 ◽  
Author(s):  
Yuan Liu ◽  
Shunbo Hu ◽  
Riccarda Caputo ◽  
Kaitong Sun ◽  
Yongchang Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Stability ◽  
First Principles ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Transition Sequence ◽  
Trigonal Structure ◽  
Cubic Structure

Through first-principles simulations, we suggest the phase stability of the allotropic transition sequence of tellurium from the trigonal structure up to the cubic structure.

Pressure-induced structural phase transition in Li4Ge

CrystEngComm ◽  
2018 ◽  
Vol 20 (39) ◽  
pp. 5949-5954 ◽  
Author(s):  
Chun-Mei Hao ◽  
Yunguo Li ◽  
Qiang Zhu ◽  
Xin-Yi Chen ◽  
Zhan-Xin Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structure Prediction ◽  
Structural Phase ◽  
Crystal Structure Prediction ◽  
First Principles Calculations ◽  
Structural Dynamic

The structural, dynamic, elastic, and electronic properties of Li4Ge were investigated by means of evolutionary crystal structure prediction in conjunction with first-principles calculations.

Phase diagram and physical properties of iridium tetraboride from first principles

2016 ◽  
Vol 18 (18) ◽  
pp. 12569-12575 ◽  
Author(s):  
Xiaofeng Li ◽  
Haiyan Wang ◽  
Jian Lv ◽  
Zhongli Liu
Keyword(s):  
Crystal Structure ◽  
Phase Diagram ◽  
Physical Properties ◽  
Swarm Intelligence ◽  
First Principles ◽  
Structure Prediction ◽  
Crystal Structure Prediction

Using both the swarm-intelligence-based CALYPSO method and the multi-algorithm-collaborative (MAC) algorithm for crystal structure prediction, three unexpected new phases (P63/mmc, C2/m and Cmca) of IrB4 are predicted.

scholarly journals Novel Copper Fluoride Analogs of Cuprates

2021 ◽  
Author(s):  
Nikita Rybin ◽  
Dmitry Novoselov ◽  
Dmitry Korotin ◽  
Vladimir I Anisimov ◽  
Artem R. Oganov
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
F System

On the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu–F system, we predict two experimentally unknown stable phases -- Cu2F5 and CuF3. Cu2F5 comprises...

Crystal structure prediction from first principles

2008 ◽  
Vol 7 (12) ◽  
pp. 937-946 ◽  
Author(s):  
Scott M. Woodley ◽  
Richard Catlow
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals Structural properties and strain engineering of a BeB2 monolayer from first-principles

RSC Advances ◽  
2017 ◽  
Vol 7 (61) ◽  
pp. 38410-38414 ◽  
Author(s):  
Fanhao Jia ◽  
Yuting Qi ◽  
Shunbo Hu ◽  
Tao Hu ◽  
Musen Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structural Properties ◽  
First Principles ◽  
Structure Prediction ◽  
2D Materials ◽  
Strain Engineering ◽  
Strain Effect ◽  
Crystal Structure Prediction ◽  
First Principles Calculations

Using crystal structure prediction and first-principles calculations, we investigated new phases of BeB2 monolayers and discussed their structural, electronic and strain effect properties of such boron-based 2D materials.

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