scholarly journals Silicon clathrates for photovoltaics predicted by a two-step crystal structure search

2017 ◽  
Vol 111 (17) ◽  
pp. 173904 ◽  
Author(s):  
Juefei Wu ◽  
Hao Gao ◽  
Kang Xia ◽  
Dingyu Xing ◽  
Jian Sun
Keyword(s):  
Crystal Structure ◽  
Silicon Clathrates ◽  
Structure Search

scholarly journals Adjusting the descriptor for a crystal structure search using Bayesian optimization

2020 ◽  
Vol 4 (3) ◽  
Author(s):  
Nobuya Sato ◽  
Tomoki Yamashita ◽  
Tamio Oguchi ◽  
Koji Hukushima ◽  
Takashi Miyake
Keyword(s):  
Crystal Structure ◽  
Bayesian Optimization ◽  
Structure Search

Exhaustive crystal structure search and crystal modeling of β-chitin

2007 ◽  
Vol 40 (4) ◽  
pp. 336-344 ◽  
Author(s):  
Toshifumi Yui ◽  
Naoto Taki ◽  
Junji Sugiyama ◽  
Sachio Hayashi
Keyword(s):  
Crystal Structure ◽  
Structure Search

scholarly journals Stabilities and defect-mediated lithium-ion conduction in a ground state cubic Li3N structure

2016 ◽  
Vol 18 (5) ◽  
pp. 4185-4190 ◽  
Author(s):  
Manh Cuong Nguyen ◽  
Khang Hoang ◽  
Cai-Zhuang Wang ◽  
Kai-Ming Ho
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Ground State ◽  
Lithium Ion ◽  
Search Method ◽  
Ground State Structure ◽  
State Structure ◽  
Cubic Symmetry ◽  
Structure Search ◽  
Lithium Ion Conduction

A stable ground state structure with cubic symmetry of Li3N (c-Li3N) is found by an ab initio initially symmetric random-generated crystal structure search method.

Stochastic surface walking method for crystal structure and phase transition pathway prediction

2014 ◽  
Vol 16 (33) ◽  
pp. 17845-17856 ◽  
Author(s):  
Cheng Shang ◽  
Xiao-Jie Zhang ◽  
Zhi-Pan Liu
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Structure Search ◽  
Pathway Prediction

SSW-crystal method for automated structure search and phase transition pathway sampling of crystals.

scholarly journals A novel superhard tungsten nitride predicted by machine-learning accelerated crystal structure search

2018 ◽  
Vol 63 (13) ◽  
pp. 817-824 ◽  
Author(s):  
Kang Xia ◽  
Hao Gao ◽  
Cong Liu ◽  
Jianan Yuan ◽  
Jian Sun ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Machine Learning ◽  
Tungsten Nitride ◽  
Structure Search

scholarly journals Structural, mechanical and electronic properties of Nb2C: first-principles calculations

RSC Advances ◽  
2017 ◽  
Vol 7 (53) ◽  
pp. 33402-33407 ◽  
Author(s):  
Xiaojing Sha ◽  
Namin Xiao ◽  
Yongjun Guan ◽  
Xiaosu Yi
Keyword(s):  
Crystal Structure ◽  
Phase Diagram ◽  
Electronic Properties ◽  
First Principles ◽  
Hard Material ◽  
First Principles Calculations ◽  
System A ◽  
Structure Search ◽  
New Phase

By crystal structure search for Nb–C system, aP–xphase diagram was calculated and a new stable Nb2C was predicted. The new phase is considered as a potential ultra-stiff and hard material.

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