Results 41 to 50 of about 15,563,102 (204)

Four new tetragonal superhard sp3 carbon allotropes with wide direct band gaps

Results in Physics
In this study, four new tetragonal sp3 carbon allotropes with high dynamic and mechanical stabilities (I41/acd-C112, I4/mcm-C128, I4/mcm-C112, and I41/amd-C64) were predicted using first-principles calculations. The I41/acd-C112, I4/mcm-C128, I4/mcm-C112,
Xiaofei Jia, Qun Wei, Meiguang Zhang, Xuanmin Zhu   +3 more
doaj   +1 more source

Prediction of four Si3N4 compounds by first-principles calculations

AIP Advances, 2023
Four Si3N4 crystal structures were predicted using an ab initio evolutionary methodology. The mechanical and dynamic stabilities were confirmed by the density functional theory assuming zero-pressure conditions. Energetic stability calculations indicated
Qiaohe Wu, Zhongtang Huo, Chong Chen, Xiuqing Li, Zhou Wang, Changji Wang, Lianjie Zhang, Yufei Gao, Mei Xiong, Kunming Pan   +9 more
doaj   +1 more source

The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS2 Monolayer From First-Principles Calculations

Frontiers in Materials, 2021
Electronic fitness function (EFF, achieved by the electrical transport properties) as a new quantity to estimate thermoelectric (TE) performance of semiconductor crystals is usually used for screening novel TE materials.
Xiaolian Wang, Wei Feng, Chen Shen, Zhehao Sun, Hangbo Qi, Mao Yang, Yonghui Liu, Yuchen Wu, Xiaoqiang Wu   +8 more
doaj   +1 more source

Application of Materials Genome Methods in Thermoelectrics

Frontiers in Materials, 2022
Materials genome methods have played an essential role in accelerating the discovery of high-performance novel materials, and include high-throughput calculation, database construction, and machine learning.
Yan Cao, Ye Sheng, Xin Li, Lili Xi, Jiong Yang   +4 more
doaj   +1 more source

Atomic-level insights into the initial oxidation mechanism of high-entropy diborides by first-principles calculations

Journal of Materiomics
Understanding the initial oxidation mechanism is critical for studying the oxidation resistance of high-entropy diborides. However, related studies are scarce. Herein, the initial oxidation mechanism of (Zr0.25Ti0.25Nb0.25Ta0.25)B2 high-entropy diborides
Yiwen Liu, Hulei Yu, Hong Meng, Yanhui Chu   +3 more
doaj   +1 more source

Effects of Transition Metal Substituents on Interfacial and Electronic Structure of CH₃NH₃PbI₃/TiO₂ Interface: A First-Principles Comparative Study

Nanomaterials, 2019
To evaluate the influence of transition metal substituents on the characteristics of CH3NH3PbI3/TiO2, we investigated the geometrical and electronic properties of transition metal-substituted CH3NH3PbI3/TiO2 by first-principles calculations.
Yao Guo, Yuanbin Xue, Xianchang Li, Chengbo Li, Haixiang Song, Yongsheng Niu, Hu Liu, Xianmin Mai, Jiaoxia Zhang, Zhanhu Guo   +9 more
doaj   +1 more source

Alternative first-principles calculation of entropy for liquids

Physical Review E, 2016
We present an alternative method for interpreting the velocity autocorrelation function (VACF) of a fluid with application to extracting the entropy in a manner similar to the methods developed by Lin et al. [J. Chem. Phys. 119, 11792 (2003)]JCPSA60021-960610.1063/1.1624057 and improved upon by Desjarlais [Phys. Rev.
Edmund R, Meyer, Christopher, Ticknor, Joel D, Kress, Lee A, Collins   +3 more
openaire   +3 more sources

First-Principles-Derived Force Fields for CH₄ Adsorption and Diffusion in Siliceous Zeolites

, 2018
Most previous studies on development of force fields for molecules in porous materials focus on prediction of adsorption properties. However, accurately reproducing adsorption data is not sufficient to guarantee the accuracy of other properties, such as ...
David S. Sholl (1270002), Peter I. Ravikovitch (1499728), Rohan Awati (2814997), Salah E. Boulfelfel (5389565), Hanjun Fang (2082991)   +4 more
core   +1 more source

First-principles calculation of entropy for liquid metals [PDF]

Physical Review E, 2013
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into gas-like (hard sphere) and solid-like (harmonic) subsystems.
openaire   +3 more sources

Topological insulators from the perspective of first-principles calculations [PDF]

physica status solidi (RRL) – Rapid Research Letters, 2012
Abstractmagnified imageTopological insulators are new quantum states with helical gapless edge or surface states inside the bulk band gap. These topological surface states are robust against weak time‐reversal invariant perturbations without closing the bulk band gap, such as lattice distortions and non‐magnetic impurities.
Zhang, Haijun, Zhang, Shou-Cheng
openaire   +2 more sources