Molecular dynamics simulation of ZnO nanowires: size effects, defects, and super ductility
Molecular dynamics simulations of ZnO nanowires under tensile loading were performed
and compared with simulations of TiO2 wires to present size-dependent mechanical …
and compared with simulations of TiO2 wires to present size-dependent mechanical …
Heat capacity of ZnO with cubic structure at high temperatures
The heat capacities at constant pressure and constant volume, and thermal expansivity are
calculated for ZnO with rocksalt-type and zinc-blende-type cubic structures over a wide …
calculated for ZnO with rocksalt-type and zinc-blende-type cubic structures over a wide …
High (pressure, temperature) phase diagrams of ZnO and AlN from second harmonic generation measurements
L Bayarjargal, B Winkler - Applied Physics Letters, 2012 - pubs.aip.org
The pressure-induced B4→ B1 structural phase boundaries of ZnO and AlN have been
determined with the second harmonic generation (SHG) technique at high temperature. The …
determined with the second harmonic generation (SHG) technique at high temperature. The …
All-atom molecular dynamics simulation of structure, dynamics and mechanics of elastomeric polymer materials in a wide range of pressure and temperature
S Li, H Zhao, T Yue, L Zhang, Y Chen… - Molecular Systems Design …, 2024 - pubs.rsc.org
Rubber materials possess remarkable properties, rendering them indispensable in
numerous sectors including national defense, military industry, healthcare and automotive …
numerous sectors including national defense, military industry, healthcare and automotive …
High-pressure phase transition and thermodynamic properties from first-principles calculations: Application to cubic copper iodide
The pressure-induced B3-B1 structural phase transition and some interesting
thermodynamic properties for high-pressure B1 structure of cubic copper iodide (CuI) have …
thermodynamic properties for high-pressure B1 structure of cubic copper iodide (CuI) have …
Properties of MgO at high pressures: Shell-model molecular dynamics simulation
Shell-model molecular dynamics (MD) simulation has been performed to investigate the
melting of the major Earth-forming mineral: periclase (MgO), at elevated temperatures and …
melting of the major Earth-forming mineral: periclase (MgO), at elevated temperatures and …
Structural and thermodynamic properties of GaN at high pressures and high temperatures
The structural and thermodynamic properties of GaN have been investigated systematically
using the molecular dynamics method with Buckingham potential. These properties …
using the molecular dynamics method with Buckingham potential. These properties …
[PDF][PDF] 高温高压下闪锌矿相GaN 结构和热力学特性的分子动力学研究
孙小伟， 褚衍东， 刘子江， 刘玉孝， 王成伟， 刘维民 - 物理学报, 2005 - wulixb.iphy.ac.cn
利用分子动力学方法和Buckingham 经验势模型对重要半导体材料GaN 立方闪锌矿相的晶格
常数, 相变压力(从闪锌矿到岩盐结构), 热膨胀, 等温体模量, 定压热容等结构和热力学特性在300 …
常数, 相变压力(从闪锌矿到岩盐结构), 热膨胀, 等温体模量, 定压热容等结构和热力学特性在300 …
Comparative study of the structural and thermodynamic properties of MgO at high pressures and high temperatures
T Song, XW Sun, YX Liu, ZJ Liu, QF Chen… - Journal of alloys and …, 2008 - Elsevier
Shell model molecular dynamics (MD) method is used to predict the structure and
thermodynamic properties of MgO at high temperatures and high pressures using the …
thermodynamic properties of MgO at high temperatures and high pressures using the …
Phase transformation of stress-induced zinc oxide nanobelts using molecular dynamics
ZH Hong, TH Fang, SF Hwang - Computational Materials Science, 2011 - Elsevier
A molecular dynamic method was used to simulate the mechanical response and stretching
deformation of Zn–O nanobelts under a tensile process. The Buckingham-type interatomic …
deformation of Zn–O nanobelts under a tensile process. The Buckingham-type interatomic …