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Journal Articles

The effect of chemistry and thermal fluctuations on charge injection barriers at aluminum/polyolefin interfaces

Yiyuan Wang, Sari J. Laihonen, Mikael Unge, Arash A. Mostofi

J. Appl. Phys. 134, 125301 (2023)

https://doi.org/10.1063/5.0164045

Published: September 2023

View article titled, The effect of chemistry and thermal fluctuations on charge injection barriers at aluminum/polyolefin interfaces

Journal Articles

Dependence of photocatalytic activity on the direction of the intrinsic dipole in GaOI-based Janus structures

Manting Li, Mengshi Zhou, Jiewen Min, Chunxiao Zhang, Chao Tang, Jianxin Zhong

J. Appl. Phys. 134, 115001 (2023)

https://doi.org/10.1063/5.0151393

Published: September 2023

View article titled, Dependence of photocatalytic activity on the direction of the intrinsic dipole in GaOI-based Janus structures

Includes: Supplementary data

Journal Articles

A first principles study of the in-plane strain effects on the dielectric constant of high-κ Be_0.25Mg_0.75O superlattice

Seungjae Yoon, Gyuseung Han, Kun Hee Ye, Taeyoung Jeong, Cheol Seong Hwang, Jung-Hae Choi

J. Appl. Phys. 134, 054102 (2023)

https://doi.org/10.1063/5.0159353

Published: August 2023

View article titled, A first principles study of the in-plane strain effects on the dielectric constant of high-κ Be0.25Mg0.75O superlattice

Includes: Supplementary data

Journal Articles

Factors controlling heteroepitaxial phase formation at intermetallic-Al₃Sc/liquid interfaces

Hunter Wilkinson, Brianne Boyd, John M. O’Connell, Reilly Knox, Alex J. Rinehart, Bhaskar S. Majumdar, Deep Choudhuri

J. Appl. Phys. 133, 124902 (2023)

https://doi.org/10.1063/5.0142117

Published: March 2023

View article titled, Factors controlling heteroepitaxial phase formation at intermetallic-Al3Sc/liquid interfaces

Includes: Supplementary data

Journal Articles

Molybdenum disulfide under extreme conditions: An ab initio study on its melting

Fernan Saiz

J. Appl. Phys. 133, 105102 (2023)

https://doi.org/10.1063/5.0139013

Published: March 2023

View article titled, Molybdenum disulfide under extreme conditions: An ab initio study on its melting

Includes: Supplementary data

Journal Articles

A deep learning approach to predict thermophysical properties of metastable liquid Ti-Ni-Cr-Al alloy

R. L. Xiao, Q. Wang, J. Y. Qin, J. F. Zhao, Y. Ruan, H. P. Wang, H. Li, B. Wei

J. Appl. Phys. 133, 085102 (2023)

https://doi.org/10.1063/5.0138001

Published: February 2023

View article titled, A deep learning approach to predict thermophysical properties of metastable liquid Ti-Ni-Cr-Al alloy

Journal Articles

Spatial inhomogeneity of point defect properties in refractory multi-principal element alloy with short-range order: A first-principles study

Tan Shi, Sixin Lyu, Zhengxiong Su, Yunpeng Wang, Xi Qiu, Dan Sun, Yong Xin, Wenjie Li, Jiang Cao, Qing Peng, Yuanming Li, Chenyang Lu

J. Appl. Phys. 133, 075103 (2023)

https://doi.org/10.1063/5.0128657

Published: February 2023

View article titled, Spatial inhomogeneity of point defect properties in refractory multi-principal element alloy with short-range order: A first-principles study

Includes: Supplementary data

Journal Articles

Comparing the accuracy of melting temperature prediction methods for high entropy alloys

Saswat Mishra, Karthik Guda Vishnu, Alejandro Strachan

J. Appl. Phys. 132, 205901 (2022)

https://doi.org/10.1063/5.0101548

Published: November 2022

View article titled, Comparing the accuracy of melting temperature prediction methods for high entropy alloys

Journal Articles

Quantum water desalination: Water generation through separate pathways for protons and hydroxide ions in membranes

Archith Rayabharam, N. R. Aluru

J. Appl. Phys. 132, 194302 (2022)

https://doi.org/10.1063/5.0122324

Published: November 2022

View article titled, Quantum water desalination: Water generation through separate pathways for protons and hydroxide ions in membranes

Journal Articles

A density functional theory study of twin T-graphene as an anode material for Na-ion-based batteries

Roya Majidi, Ahmad I. Ayesh

J. Appl. Phys. 132, 194301 (2022)

https://doi.org/10.1063/5.0123013

Published: November 2022

View article titled, A density functional theory study of twin T-graphene as an anode material for Na-ion-based batteries

Journal Articles

Aluminum Frenkel defects cause hysteresis in Al₂O₃/AlGaN capacitors

I. Deretzis, P. Fiorenza, T. Fazio, E. Schilirò, R. Lo Nigro, G. Greco, G. Fisicaro, F. Roccaforte, A. La Magna

J. Appl. Phys. 132, 165105 (2022)

https://doi.org/10.1063/5.0112976

Published: October 2022

View article titled, Aluminum Frenkel defects cause hysteresis in Al2O3/AlGaN capacitors

Journal Articles

Understanding the switching mechanism of oxygen-doped Sb phase-change material: Insights from first principles

Yuemei Sun, Li Yuan, Xiaoqin Zhu, Weihua Wu, Yifeng Hu, Zhitang Song

J. Appl. Phys. 132, 115110 (2022)

https://doi.org/10.1063/5.0097229

Published: September 2022

View article titled, Understanding the switching mechanism of oxygen-doped Sb phase-change material: Insights from first principles

Includes: Supplementary data

Journal Articles

Melting curve of magnesium up to 460 GPa from ab initio molecular dynamics simulations

Chengfeng Cui, Jiawei Xian, Haifeng Liu, Fuyang Tian, Xingyu Gao, Haifeng Song

J. Appl. Phys. 131, 195901 (2022)

https://doi.org/10.1063/5.0087764

Published: May 2022

View article titled, Melting curve of magnesium up to 460 GPa from ab initio molecular dynamics simulations

Journal Articles

The equation of state and shock-driven decomposition of polymethylmethacrylate (PMMA)

Joshua D. Coe, Meghan Lentz, Kirill A. Velizhanin, J. Tinka Gammel, John Kaushagen, Keith Jones, Kyle R. Cochrane

J. Appl. Phys. 131, 125108 (2022)

https://doi.org/10.1063/5.0080369

Published: March 2022

View article titled, The equation of state and shock-driven decomposition of polymethylmethacrylate (PMMA)

Journal Articles

Pressure induced structural phase transitions of technologically significant mercurous chloride at room temperature: An account from first-principle DFT and Born–Oppenheimer molecular dynamics studies

Swarup Ghosh, Joydeep Chowdhury

J. Appl. Phys. 130, 225103 (2021)

https://doi.org/10.1063/5.0068049

Published: December 2021

View article titled, Pressure induced structural phase transitions of technologically significant mercurous chloride at room temperature: An account from first-principle DFT and Born–Oppenheimer molecular dynamics studies

Includes: Supplementary data

Journal Articles

Recent advances in lattice thermal conductivity calculation using machine-learning interatomic potentials

Saeed Arabha, Zahra Shokri Aghbolagh, Khashayar Ghorbani, S. Milad Hatam-Lee, Ali Rajabpour

J. Appl. Phys. 130, 210903 (2021)

https://doi.org/10.1063/5.0069443

Published: December 2021

View article titled, Recent advances in lattice thermal conductivity calculation using machine-learning interatomic potentials

Journal Articles

Atomic structure of liquid refractory Nb₅Si₃ intermetallic compound alloy based upon deep neural network potential

Q. Wang, B. Zhai, H. P. Wang, B. Wei

J. Appl. Phys. 130, 185103 (2021)

https://doi.org/10.1063/5.0067157

Published: November 2021

View article titled, Atomic structure of liquid refractory Nb5Si3 intermetallic compound alloy based upon deep neural network potential

Journal Articles

A novel two-dimensional boron–carbon–nitride (BCN) monolayer: A first-principles insight

A. Bafekry, M. Naseri, M. M. Fadlallah, I. Abdolhosseini Sarsari, M. Faraji, A. Bagheri Khatibani, M. Ghergherehchi, D. Gogova

J. Appl. Phys. 130, 114301 (2021)

https://doi.org/10.1063/5.0062323

Published: September 2021

View article titled, A novel two-dimensional boron–carbon–nitride (BCN) monolayer: A first-principles insight

Journal Articles

First-principles magnetic treatment of the uranium nitride (100) surface and effect on corrosion initiation

Ember L. Sikorski, Brian J. Jaques, Lan Li

J. Appl. Phys. 130, 095301 (2021)

https://doi.org/10.1063/5.0056904

Published: September 2021

View article titled, First-principles magnetic treatment of the uranium nitride (100) surface and effect on corrosion initiation

Journal Articles

Substituted 2D Janus WSSe monolayers as efficient nanosensor toward toxic gases

Surinder Pal Kaur, Tanveer Hussain, T. J. Dhilip Kumar

J. Appl. Phys. 130, 014501 (2021)

https://doi.org/10.1063/5.0054319

Published: July 2021

View article titled, Substituted 2D Janus WSSe monolayers as efficient nanosensor toward toxic gases

Includes: Supplementary data

NARROW

Topics

The effect of chemistry and thermal fluctuations on charge injection barriers at aluminum/polyolefin interfaces

Dependence of photocatalytic activity on the direction of the intrinsic dipole in GaOI-based Janus structures

A first principles study of the in-plane strain effects on the dielectric constant of high-κ Be_0.25Mg_0.75O superlattice

Factors controlling heteroepitaxial phase formation at intermetallic-Al₃Sc/liquid interfaces

Molybdenum disulfide under extreme conditions: An ab initio study on its melting

A deep learning approach to predict thermophysical properties of metastable liquid Ti-Ni-Cr-Al alloy

Spatial inhomogeneity of point defect properties in refractory multi-principal element alloy with short-range order: A first-principles study

Comparing the accuracy of melting temperature prediction methods for high entropy alloys

Quantum water desalination: Water generation through separate pathways for protons and hydroxide ions in membranes

A density functional theory study of twin T-graphene as an anode material for Na-ion-based batteries

Aluminum Frenkel defects cause hysteresis in Al₂O₃/AlGaN capacitors

Understanding the switching mechanism of oxygen-doped Sb phase-change material: Insights from first principles

Melting curve of magnesium up to 460 GPa from ab initio molecular dynamics simulations

The equation of state and shock-driven decomposition of polymethylmethacrylate (PMMA)

Pressure induced structural phase transitions of technologically significant mercurous chloride at room temperature: An account from first-principle DFT and Born–Oppenheimer molecular dynamics studies

Recent advances in lattice thermal conductivity calculation using machine-learning interatomic potentials

Atomic structure of liquid refractory Nb₅Si₃ intermetallic compound alloy based upon deep neural network potential

A novel two-dimensional boron–carbon–nitride (BCN) monolayer: A first-principles insight

First-principles magnetic treatment of the uranium nitride (100) surface and effect on corrosion initiation

Substituted 2D Janus WSSe monolayers as efficient nanosensor toward toxic gases

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