{"id":20370,"date":"2022-04-14T15:55:54","date_gmt":"2022-04-14T14:55:54","guid":{"rendered":"https:\/\/www.innovationnewsnetwork.com\/?p=20370"},"modified":"2024-09-04T20:10:13","modified_gmt":"2024-09-04T19:10:13","slug":"quantum-simulations-prediction-stable-boron-nitride-structure","status":"publish","type":"post","link":"https:\/\/www.innovationnewsnetwork.com\/quantum-simulations-prediction-stable-boron-nitride-structure\/20370\/","title":{"rendered":"Quantum simulations enable prediction of stable boron nitride structure"},"content":{"rendered":"
Boron nitrate is an incredibly flexible material with applications in a wide range of scientific and engineering fields. The core reason for this is because of a fascinating property of boron nitrate known as polymorphism, which is exemplified by its ability to crystallise into multiple types of structures.<\/p>\n
This phenomenon usually occurs in response to changes in pressure or temperature. As well as this, the different structures, known as polymorphs, massively vary in their physical properties despite having an identical chemical formula. Due to this, polymorphs have a significant role to play in material design and an understanding of how to select the formation of the desired polymorph is imperative.<\/p>\n
However, boron nitrate polymorphs cause a particular challenge. Despite scientists undertaking multiple experiments to measure the relative stabilities of boron nitrate polymorphs, an agreement in the scientific community has not come to light.<\/p>\n
While computational techniques are frequently the approach taken to overcome these challenges, boron nitrate polymorphs have presented significant barriers to standard computation methods because of the weak van der Waals (vdW) interactions between their layers, which is not taken into consideration \u00a0in these computations.<\/p>\n
Furthermore, the four stable boron nitrate polymorphs \u2013 rhombohedral (rBN), hexagonal (hBN), wurtzite (wBN), and zinc-blende (cBN) \u2013 exhibit a narrow energy range, meaning that the capture of small energy differences together with vdW interactions is even more daunting.<\/p>\n
Now, an international group of researchers led by Assistant Professor Kousuke Nakano from JAIST<\/a> has offered evidence that will shed light on this debate.<\/p>\n Their findings have been published in the journal Physical Chemistry C<\/em>.<\/p>\nApplying fixed-node diffusion Monte Carlo simulations<\/h3>\n