Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation

Yang，Shengyao1; Zhang，Liangchi2; Xie，Hongtao1; Liu，Weidong1

2021-02-01

10.1016/j.commatsci.2020.110122

COMPUTATIONAL MATERIALS SCIENCE   影响因子和分区

0927-0256

1879-0801

Potassium dihydrogen phosphate (KDP) is an important nonlinear optical material which plays a core role in electro-optic switches and laser spectroscopy. However, KDP is also one of the most difficult-to-handle materials due to its fragility, unstable microstructure and complex mechanical behaviour. Molecular dynamics (MD) simulation is an appropriate method to explore the deformation mechanisms of the material at the atomic scale. However, the challenge is that there is not a suitable potential function for describing the mechanical behaviour of KDP by using MD simulation. This paper successfully developed a potential function, which enables such insightful investigations. It was found that the established potential function can reliably predict the mechanical properties of KDP including its modulus in different crystal directions and structural changes under various loading conditions.

Deformation mechanism Molecular dynamics simulation Nanoindentation/nanoscratching Potassium dihydrogen phosphate Potential function

SCI ; EI

英语

通讯

Australian Research Council[DP170100567] ; Guangdong Specific Discipline Project[2020ZDZX2006]

Materials Science

Materials Science, Multidisciplinary

WOS:000600374100008

ELSEVIER

20204509453981

Deformation ; Potassium compounds ; Optical switches ; Laser spectroscopy ; Optical materials

Optical Devices and Systems:741.3 ; Laser Applications:744.9 ; Physical Chemistry:801.4 ; Optical Variables Measurements:941.4

MATERIALS SCIENCE

2-s2.0-85094904539

Scopus

1.School of Mechanical and Manufacturing Engineering,The University of New South Wales,Sydney,2052,Australia
2.Department of Mechanics and Aerospace Engineering,Southern University of Science and Technology,Shenzhen,518055,China

Yang，Shengyao,Zhang，Liangchi,Xie，Hongtao,et al. Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation[J]. COMPUTATIONAL MATERIALS SCIENCE,2021,187.

Yang，Shengyao,Zhang，Liangchi,Xie，Hongtao,&Liu，Weidong.(2021).Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation.COMPUTATIONAL MATERIALS SCIENCE,187.

Yang，Shengyao,et al."Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation".COMPUTATIONAL MATERIALS SCIENCE 187(2021).