IMR OpenIR

Browse/Search Results:  1-10 of 355 Help

Selected(0)Clear Items/Page:    Sort:
First-principles study of dopant stability and related optical properties in CdSiP2 crystal 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 802, 页码: 310-317
Authors:  Wang, Ci;  Zhang, Jian;  Hu, Qingmiao;  Tao, Xutang
Favorite  |  View/Download:9/0  |  Submit date:2020/01/06
First-principles calculations  CdSiP2  Doping defects  Formation energy  Optical property  
Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation 期刊论文
CHINESE PHYSICS B, 2019, 卷号: 28, 期号: 7
Authors:  Ullah, Sami;  Wang, Lei;  Li, Jiangxu;  Li, Ronghan;  Chen, Xing-Qiu
Favorite  |  View/Download:6/0  |  Submit date:2020/01/06
topological semimetals  WC-type materials  MX family  elastic properties  
On-Demand Preparation of alpha-Phase-Dominated Tungsten Films for Highly Qualified Thermal Reflectors 期刊论文
ADVANCED MATERIALS INTERFACES, 2019, 卷号: 6, 期号: 11
Authors:  Wang, Xiaoyu;  Zang, Rui;  Gao, Junhua;  Liu, Chen;  Wang, Lei;  Gong, Wenbin;  Zha, Xianhu;  Chen, Xingqiu;  Huang, Feng;  Javaid, Kashif;  Xu, Zhi;  Cao, Hongtao;  Rogachev, Alexander A.
Favorite  |  View/Download:5/0  |  Submit date:2020/01/06
first-principles calculation  infrared reflectance  phase transformation  resistivity  thermal reflector  tungsten thin film  
Origin of the ductile-to-brittle transition of metastable beta-titanium alloys: Self-hardening of omega-precipitates 期刊论文
ACTA MATERIALIA, 2019, 卷号: 170, 页码: 187-204
Authors:  Chen, Wei;  Cao, Shuo;  Kou, Wenjuan;  Zhang, Jinyu;  Wang, Yue;  Zha, You;  Pan, Yan;  Hu, Qingmiao;  Sun, Qiaoyan;  Sun, Jun
Favorite  |  View/Download:9/0  |  Submit date:2020/01/06
beta-titanium alloys  omega-precipitates  Embrittlement  Dislocations  First-principles calculation  
Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis 期刊论文
ACS OMEGA, 2019, 卷号: 4, 期号: 5, 页码: 9271-9283
Authors:  Wang, Shaoqing
Favorite  |  View/Download:6/0  |  Submit date:2020/01/06
Advances on strategies for searching for next generation thermal barrier coating materials 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2019, 卷号: 35, 期号: 5, 页码: 833-851
Authors:  Liu, Bin;  Liu, Yuchen;  Zhu, Changhua;  Xiang, Huimin;  Chen, Hongfei;  Sun, Luchao;  Gao, Yanfeng;  Zhou, Yanchun
Favorite  |  View/Download:7/0  |  Submit date:2020/01/06
Thermal barrier coatings  Oxide  First principles calculation  Thermal properties  Mechanical properties  
The stability and reactivity of transition metal atoms supported mono and di vacancies defected carbon based materials revealed from first principles study 期刊论文
APPLIED SURFACE SCIENCE, 2019, 卷号: 473, 页码: 777-784
Authors:  Ali, Sajjad;  Liu, Tianfu;  Lian, Zan;  Su, Dang Sheng;  Li, Bo
Favorite  |  View/Download:8/0  |  Submit date:2020/01/06
Defects  Single atom catalysis  Metal-support interaction  
Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles Calculation 期刊论文
ACTA METALLURGICA SINICA-ENGLISH LETTERS, 2019, 卷号: 32, 期号: 4, 页码: 461-470
Authors:  Sun, Xian-Feng;  Wang, Hai-Tao;  Han, En-Hou
Favorite  |  View/Download:7/0  |  Submit date:2020/01/06
Density functional theory  Surface characteristics  Nickel  Cr addition  Atomistic simulation  
Lattice dynamics of FeMnP0.5Si0.5 compound from first principles calculation 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2019, 卷号: 35, 期号: 1, 页码: 127-133
Authors:  Wurentuya, B.;  Ma, Shuang;  Narsu, B.;  Tegus, O.;  Zhang, Zhidong
Favorite  |  View/Download:6/0  |  Submit date:2020/01/06
Lattice dynamics  Magnetic phase transition  Phonon softening  First principles calculation  
First-principles investigations of omega variant selection during athermal beta -> omega transformation of binary Ti-xMo alloy 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 155, 页码: 524-533
Authors:  Zhu, JL;  Cao, S;  Wang, YZ;  Yang, R;  Hu, QM
Favorite  |  View/Download:6/0  |  Submit date:2018/12/25
Titanium alloys  Phase transformation  Variant selection  First-principles calculation