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Journal Articles

Interaction between water and point defects inside volume-constrained α-quartz: An ab initio molecular dynamics study at 300 K

Deep Choudhuri, Alex J. Rinehart

J. Appl. Phys. 135, 165103 (2024)

https://doi.org/10.1063/5.0190356

Published: April 2024

View article titled, Interaction between water and point defects inside volume-constrained α-quartz: An ab initio molecular dynamics study at 300 K

Journal Articles

Competition between phase ordering and phase segregation in the Ti_xNbMoTaW and Ti_xVNbMoTaW refractory high-entropy alloys

Christopher D. Woodgate, Julie B. Staunton

J. Appl. Phys. 135, 135106 (2024)

https://doi.org/10.1063/5.0200862

Published: April 2024

View article titled, Competition between phase ordering and phase segregation in the TixNbMoTaW and TixVNbMoTaW refractory high-entropy alloys

Journal Articles

Structures and properties of uranium–niobium intermetallic compounds under high pressure: A first principles study

Nanyun Bao, Qunchao Tong, Fangyu Guo, Shen Zhang, Dongdong Kang, Akinwumi Akinpelu, Jian Lv, Yansun Yao, Jiayu Dai

J. Appl. Phys. 133, 095901 (2023)

https://doi.org/10.1063/5.0138205

Published: March 2023

View article titled, Structures and properties of uranium–niobium intermetallic compounds under high pressure: A first principles study

Includes: Supplementary data

Journal Articles

Effects of gas pressure and bias potential on electron beam nitriding of titanium

A. V. Tyunkov, Е. М. Oks, Yu. G. Yushkov, S. M. Zavadsky, D. B. Zolotukhin

J. Appl. Phys. 131, 213302 (2022)

https://doi.org/10.1063/5.0089782

Published: June 2022

View article titled, Effects of gas pressure and bias potential on electron beam nitriding of titanium

Journal Articles

Molecular dynamics simulations of inelastic x-ray scattering from shocked copper

O. Karnbach, P. G. Heighway, D. McGonegle, R. E. Rudd, G. Gregori, J. S. Wark

J. Appl. Phys. 130, 125901 (2021)

https://doi.org/10.1063/5.0057044

Published: September 2021

View article titled, Molecular dynamics simulations of inelastic x-ray scattering from shocked copper

Journal Articles

Shear strength measurements and hydrostatic compression of rhenium diboride under high pressures

Kaleb C. Burrage, Changyong Park, Yogesh K. Vohra

J. Appl. Phys. 129, 205901 (2021)

https://doi.org/10.1063/5.0050057

Published: May 2021

View article titled, Shear strength measurements and hydrostatic compression of rhenium diboride under high pressures

Journal Articles

Formation and crystallographic orientation of NiSi₂–Si interfaces

Florian Fuchs, Muhammad Bilal Khan, Dipjyoti Deb, Darius Pohl, Jörg Schuster, Walter M. Weber, Uwe Mühle, Markus Löffler, Yordan M. Georgiev, Artur Erbe, Sibylle Gemming

J. Appl. Phys. 128, 085301 (2020)

https://doi.org/10.1063/1.5143122

Published: August 2020

View article titled, Formation and crystallographic orientation of NiSi2–Si interfaces

Includes: Supplementary data

Journal Articles

Molecular dynamics simulation of the diffusion of self-interstitial atoms and interstitial loops under temperature gradient field in tungsten

Jingzhong Fang, Lixia Liu, Ning Gao, Wangyu Hu, Fei Gao, Huiqiu Deng

J. Appl. Phys. 128, 065103 (2020)

https://doi.org/10.1063/5.0005505

Published: August 2020

View article titled, Molecular dynamics simulation of the diffusion of self-interstitial atoms and interstitial loops under temperature gradient field in tungsten

Journal Articles

A first-principles study of damage induced by gaseous species He, Kr, and Xe on the structure of nuclear fuel, U₃Si

Haigen Gao, Tongzheng Lin, Yande Liu, Xiaolong Liu, Muxu Luo

J. Appl. Phys. 127, 175109 (2020)

https://doi.org/10.1063/1.5134494

Published: May 2020

View article titled, A first-principles study of damage induced by gaseous species He, Kr, and Xe on the structure of nuclear fuel, U3Si

Journal Articles

Infrared-active phonon modes in single-crystal thorium dioxide and uranium dioxide

Sean Knight, Rafał Korlacki, Christina Dugan, James C. Petrosky, Alyssa Mock, Peter A. Dowben, J. Matthew Mann, Martin M. Kimani, Mathias Schubert

J. Appl. Phys. 127, 125103 (2020)

https://doi.org/10.1063/1.5143724

Published: March 2020

View article titled, Infrared-active phonon modes in single-crystal thorium dioxide and uranium dioxide

Journal Articles

First-principles study of hydrogen behavior near W/WC interfaces

L. Yang, B. D. Wirth

J. Appl. Phys. 127, 115107 (2020)

https://doi.org/10.1063/1.5141761

Published: March 2020

View article titled, First-principles study of hydrogen behavior near W/WC interfaces

Journal Articles

Computer modeling investigation of MgV₂O₄ for Mg-ion batteries

Navaratnarajah Kuganathan, Konstantinos Davazoglou, Alexander Chroneos

J. Appl. Phys. 127, 035106 (2020)

https://doi.org/10.1063/1.5139114

Published: January 2020

View article titled, Computer modeling investigation of MgV2O4 for Mg-ion batteries

Includes: Supplementary data

Journal Articles

Anomalous solution softening by unique energy balance mediated by kink mechanism in tungsten-rhenium alloys

Tomohito Tsuru, Masato Wakeda, Tomoaki Suzudo, Mitsuhiro Itakura, Shigenobu Ogata

J. Appl. Phys. 127, 025101 (2020)

https://doi.org/10.1063/1.5131279

Published: January 2020

View article titled, Anomalous solution softening by unique energy balance mediated by kink mechanism in tungsten-rhenium alloys

Includes: Supplementary data

Journal Articles

Bismuth surface segregation and disorder analysis of quaternary (Ga,In)(As,Bi)/InP alloys

Julian Veletas, Thilo Hepp, Kerstin Volz, Sangam Chatterjee

J. Appl. Phys. 126, 135705 (2019)

https://doi.org/10.1063/1.5111913

Published: October 2019

View article titled, Bismuth surface segregation and disorder analysis of quaternary (Ga,In)(As,Bi)/InP alloys

Journal Articles

First-principle prediction of the electronic property and carrier mobility in boron arsenide nanotubes and nanoribbons

Yulan Dong, Bowen Zeng, Xiaojiao Zhang, Mingjun Li, Jun He, Mengqiu Long

J. Appl. Phys. 126, 124303 (2019)

https://doi.org/10.1063/1.5110868

Published: September 2019

View article titled, First-principle prediction of the electronic property and carrier mobility in boron arsenide nanotubes and nanoribbons

Journal Articles

Contrasting anion disorder behavior in Sm₂Zr₂O₇ by simultaneous aliovalent cation substitutions and its structural and electrical properties

U. A. Renju, P. Prabhakar Rao

J. Appl. Phys. 126, 045110 (2019)

https://doi.org/10.1063/1.5100237

Published: July 2019

View article titled, Contrasting anion disorder behavior in Sm2Zr2O7 by simultaneous aliovalent cation substitutions and its structural and electrical properties

Journal Articles

Relationships between the distribution of O atoms on partially oxidized metal (Al, Ag, Cu, Ti, Zr, Hf) surfaces and the adsorption energy: A density-functional theory study

J. Houska, T. Kozak

J. Appl. Phys. 121, 225303 (2017)

https://doi.org/10.1063/1.4985281

Published: June 2017

View article titled, Relationships between the distribution of O atoms on partially oxidized metal (Al, Ag, Cu, Ti, Zr, Hf) surfaces and the adsorption energy: A density-functional theory study

Journal Articles

Electronic and optical properties of Cu₂XSnS₄ (X = Be, Mg, Ca, Mn, Fe, and Ni) and the impact of native defect pairs

Rongzhen Chen, Clas Persson

J. Appl. Phys. 121, 203104 (2017)

https://doi.org/10.1063/1.4984115

Published: May 2017

View article titled, Electronic and optical properties of Cu2XSnS4 (X = Be, Mg, Ca, Mn, Fe, and Ni) and the impact of native defect pairs

Includes: Supplementary data

Journal Articles

A study of tantalum pentoxide Ta₂O₅ structures up to 28 GPa

Elissaios Stavrou, Joseph M. Zaug, Sorin Bastea, Martin Kunz

J. Appl. Phys. 121, 175901 (2017)

https://doi.org/10.1063/1.4982708

Published: May 2017

View article titled, A study of tantalum pentoxide Ta2O5 structures up to 28 GPa

Journal Articles

Negative capacitance in ZnO₁_-xCh_x (Ch = S, Se, Te): Role of localized charge recombination

Nilesh Mazumder, Prasanta Mandal, Rajarshi Roy, Uttam Kumar Ghorai, Subhajit Saha, Kalyan Kumar Chattopadhyay

J. Appl. Phys. 121, 135702 (2017)

https://doi.org/10.1063/1.4979689

Published: April 2017

View article titled, Negative capacitance in ZnO1-xChx (Ch = S, Se, Te): Role of localized charge recombination

Includes: Supplementary data

NARROW

Topics

Interaction between water and point defects inside volume-constrained α-quartz: An ab initio molecular dynamics study at 300 K

Competition between phase ordering and phase segregation in the Ti_xNbMoTaW and Ti_xVNbMoTaW refractory high-entropy alloys

Structures and properties of uranium–niobium intermetallic compounds under high pressure: A first principles study

Effects of gas pressure and bias potential on electron beam nitriding of titanium

Molecular dynamics simulations of inelastic x-ray scattering from shocked copper

Shear strength measurements and hydrostatic compression of rhenium diboride under high pressures

Formation and crystallographic orientation of NiSi₂–Si interfaces

Molecular dynamics simulation of the diffusion of self-interstitial atoms and interstitial loops under temperature gradient field in tungsten

A first-principles study of damage induced by gaseous species He, Kr, and Xe on the structure of nuclear fuel, U₃Si

Infrared-active phonon modes in single-crystal thorium dioxide and uranium dioxide

First-principles study of hydrogen behavior near W/WC interfaces

Computer modeling investigation of MgV₂O₄ for Mg-ion batteries

Anomalous solution softening by unique energy balance mediated by kink mechanism in tungsten-rhenium alloys

Bismuth surface segregation and disorder analysis of quaternary (Ga,In)(As,Bi)/InP alloys

First-principle prediction of the electronic property and carrier mobility in boron arsenide nanotubes and nanoribbons

Contrasting anion disorder behavior in Sm₂Zr₂O₇ by simultaneous aliovalent cation substitutions and its structural and electrical properties

Relationships between the distribution of O atoms on partially oxidized metal (Al, Ag, Cu, Ti, Zr, Hf) surfaces and the adsorption energy: A density-functional theory study

Electronic and optical properties of Cu₂XSnS₄ (X = Be, Mg, Ca, Mn, Fe, and Ni) and the impact of native defect pairs

A study of tantalum pentoxide Ta₂O₅ structures up to 28 GPa

Negative capacitance in ZnO₁_-xCh_x (Ch = S, Se, Te): Role of localized charge recombination

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