On Incipient Plasticity of InP Crystal: A Molecular Dynamics Study

• Main Authors: Dariusz Chrobak, Grzegorz Ziółkowski, Artur Chrobak
• Format: Article
• Language: English
• Published: MDPI AG 2021-07-01
• Series: Materials
• Subjects: InP; incipient plasticity; phase transformation; molecular dynamics
• Online Access: https://www.mdpi.com/1996-1944/14/15/4157

With classical molecular dynamics simulations, we demonstrated that doping of the InP crystal with Zn and S atoms reduces the pressure of the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi mathvariant="normal">B</mi><mn>3</mn><mo>→</mo><mi mathvariant="normal">B</mi><mn>1</mn></mrow></semantics></math></inline-formula> phase transformation as well as inhibits the development of a dislocation structure. On this basis, we propose a method for determining the phenomenon that initiates nanoscale plasticity in semiconductors. When applied to the outcomes of nanoindentation experiments, it predicts the dislocation origin of the elastic-plastic transition in InP crystal and the phase transformation origin of GaAs incipient plasticity.