Yazar "Durandurdu, Murat" için listeleme
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Ab initio molecular dynamics study of pressure-induced phase transformation in KCl
Durandurdu, Murat (ELSEVIER SCIENCE BV, 2010)We carry out an ab initio constant pressure molecular dynamics technique to study the pressure-induced phase transition in KCl. A phase transformation from the rocksalt structure to the CsCl type structure is successfully ... -
Formation of a Cmcm phase in SnS at high pressure; an ab initio constant pressure study
Alptekin, Sebahaddin; Durandurdu, Murat (PERGAMON-ELSEVIER SCIENCE LTD, 2010)The stability of SnS at high pressure is studied using a constant pressure ab wino technique. For the first time, a pressure-induced phase transformation from the Prima structure to a Cmcm structure with the application ... -
Formation of Anatase Phase in HfO2 in Tensile Stress: An Ab Initio Study
Durandurdu, Murat (WILEY-BLACKWELL, 2010)We report a direct computational evidence of a phase transformation from the baddeleyite phase to an anatase-like phase in HfO2 with the application of tensile stress. The phase transformation is first order and associated ... -
Formation of Cotunnite Phase in ZrO2 under Uniaxial Stress: A First Principles Study
Ozturkz, Hulya; Durandurdu, Murat (WILEY-BLACKWELL, 2011)Using a constant pressure ab initio technique, we study the response of ZrO2 to uniaxial stresses and find two different phase transformations; the application of uniaxial stress along the [010] and [100] directions yields ... -
High-pressure phases of ZrO2: An ab initio constant-pressure study
Oezturk, Huelya; Durandurdu, Murat (AMER PHYSICAL SOC, 2009)The high-pressure behavior of ZrO2 is studied using an ab initio constant-pressure technique up to 140 GPa. Two high-pressure phases of ZrO2 are predicted through constant-pressure simulations. ZrO2 undergoes a first-order ... -
New transformation mechanism for a zinc-blende to rocksalt phase transformation in MgS
Durandurdu, Murat (IOP PUBLISHING LTD, 2009)The stability of the zinc-blende structured MgS is studied using a constant pressure ab initio molecular dynamics technique. A phase transition into a rocksalt structure is observed through the simulation. The zinc-blende ... -
Orthorhombic intermediate phases for the wurtzite-to-rocksalt phase transformation of CdSe: An ab initio constant pressure study
Durandurdu, Murat (ELSEVIER SCIENCE BV, 2010)Pressure-induced phase transition of CdSe is studied using constant pressure ab initio molecular dynamic simulations. A phase transition from the wurtzite structure to a rocksalt structure is successfully observed through ... -
Pressure-induced phase transformation of BaS: An ab initio constant pressure study
Durandurdu, Murat (ELSEVIER SCIENCE BV, 2010)We present an ab initio molecular dynamics study of pressure-induced structural phase transition in BaS. We successfully observe the NaCl-to-CsCl phase transformation through the simulations. We also determine the ... -
Pressure-induced phase transition in AIN: An ab initio molecular dynamics study
Durandurdu, Murat (ELSEVIER SCIENCE SA, 2009)An ab initio constant pressure technique is applied to study the pressure-induced phase transition in AIN. A first-order phase transformation from the wurtzite structure to a rocksalt structure is observed in the constant ... -
Pressure-induced phase transition of BeO
Alptekin, Sebahaddin; Durandurdu, Murat (PERGAMON-ELSEVIER SCIENCE LTD, 2009)A constant pressure ab initio technique is used to study the pressure-induced phase transition in BeO. A first order phase transition from the wurtzite structure to a rocksalt structure at 700.0 GPa is successfully observed ... -
The structural phase transition of ZnSe under hydrostatic and nonhydrostatic compressions: an ab initio molecular dynamics study
Durandurdu, Murat (IOP PUBLISHING LTD, 2009)Ab initio constant pressure molecular dynamics simulations within a generalized gradient approximation (GGA) are carried out to study the structural phase transformation of ZnSe under hydrostatic and nonhydrostatic conditions. ... -
Vibrational properties of amorphous germanium under pressure and its thermal expansion and Gruneisen parameters
Durandurdu, Murat (ELSEVIER SCIENCE BV, 2010)We study the vibrational properties of amorphous germanium at high pressures using a constant pressure ab initio technique. With the application of pressure, the low-frequency modes gradually soften with a decrease in their ...
