Boron nitride (BN) {is a|is really a|is actually a|can be a|is often a|is usually a} material with outstanding technological {promise|guarantee} {because of|due to|as a result of} its exceptional thermochemical stability, structural, electronic and thermal conductivity properties, and {extreme|intense} hardness. {Yet|However|But}, the relative thermodynamic stability of its {most common|most typical} polymorphs (diamond-like cubic and graphite-like hexagonal) has not been resolved satisfactorily {because of|due to|as a result of} the {crucial|essential|vital|critical|important} {role|function|part} played by kinetic {factors|elements|aspects|variables|components|things} {in the|within the|inside the} formation of BN phases at {high|higher} temperatures and pressures (experiments), and by competing bonding, electrostatic and many-body dispersion forces in BN cohesion (theory). This lack of understanding hampers the {development|improvement} of {potential|possible|prospective} technological applications, and challenges the boundaries of {fundamental|basic} science. {Here|Right here}, we use high-level first-principles theories that {correctly|properly|appropriately} reproduce all {important|essential|crucial|critical|significant|vital} electronic interactions (the adiabatic-connection fluctuation-dissipation theorem {in the|within the|inside the} random phase approximation) to estimate with unprecedented accuracy the {energy|power} {differences|variations} {between|in between|among|amongst|involving} BN polymorphs, and {thus|therefore|hence|as a result} overcome the accuracy hurdle that hindered {previous|prior|earlier|preceding} theoretical {studies|research}. We show that the ground-state phase of BN is cubic and that the {frequently|often|regularly} observed two-dimensional hexagonal polymorph becomes entropically stabilized {over|more than} the cubic at temperatures slightly above ambient {conditions|circumstances|situations} (Tc = 63+-20’C). We also reveal {a new|a brand new} low-symmetry monoclinic phase {that is|that’s|which is|that is certainly|that is definitely|that may be} {extremely|very|incredibly|really|particularly|exceptionally} competitive {with the|using the|with all the|together with the} other low-energy polymorphs and which could {explain|clarify} the origins {of the|from the|in the|on the|with the|of your} experimentally observed “compressed h–BN” phase. Our theoretical findings {therefore|consequently|as a result|for that reason|thus|hence} {should|ought to|must|need to|really should|should really} stimulate new experimental efforts in bulk BN {as well|also|too|at the same time} as {promote|market} {the use of|the usage of} high-level theories in modelling of technologically relevant van der Waals {materials|supplies|components}. 878155-85-2 site 5-Ethynylpicolinic acid Chemscene PMID:24103058
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