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Journal : JURNAL KIMIA SAINS DAN APLIKASI

Studi Kestabilan Zirkonia Terdoping Kation Trivalen melalui Pemodelan Atomistik Akram La Kilo; Triwahyuni S. Umamah; Lukman A. R. Laliyo
Jurnal Kimia Sains dan Aplikasi Vol 22, No 4 (2019): Volume 22 Issue 4 Year 2019
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (2640.229 KB) | DOI: 10.14710/jksa.22.4.129-135

Abstract

The aim of this research was to study the stability of the structure of the ZrO2 doped with trivalent oxide Zr1-xMxO2-δ (M = La3+, Nd3+, Sm3+, Eu3+, Gd3+, Y3+, Er3+, Yb3+ and Lu3+ through atomistic modelling and bond valence sum method. Short range potential used in this study was Buckinghams’ potential. Result of geometry optimization at constant pressure shown both cell parameters of ZrO2 was in good agreement with experimental results because of the difference was only 0.11%. Increasing the concentration and the size of substituting dopant of ZrO2 makes the lattice energy of the doped structure was more positive so that the stability of the doped ZrO2 structure decreases. The decrease in the stability of ZrO2 doped with Y3+, Er3+, Yb3+ and Lu3+was smaller than ZrO2 doped with La3+, Nd3+, Sm3+, Eu3+ and Gd3+. BVS results shown that the structure of ZrO2 doped with La3+was not appropriate because it has different value of BVS was more than 0.1
Co-Authors Abas, Ramona Nintias R. Abdullah, R. Abdullah, Romario Ahmad Kadir Kilo Ahman Ahman Akili, Abd. Wahid Rizaldi Akram La Kilo Ali Kaku Amat Jaedun Annisa Fahmi Mannassai Anwar, Zois Apriani Katili, Yeyen Arip Mulyanto Arwin, Muh Astin Lukum Badrun Kartowagiran Bintaria, Harianti Bumulo, Frahmawati Citra Panigoro Condong, Dea Marsanda Deasy Natalia Botutihe Dian Novian Erga Kurniawati Erni Mohamad Evi Hulukati Genes, Alma J Hariani, Wa Haris Munandar Hasrawati Husain Hendri Iyabu Hendri Iyabu Ishak Isa Ivani Kusnadi Suteno Jafar La Kilo Jemmy A Pakaya Julhim S Tangio Julhim S. Tangio K. Salimi, Yuszda Karmila Nusi Karmila P Lamadang La Alio La Alio La Ode Aman Langi, Riyani Lasim, Windi Sulistiyani Latief, Suti Anggriani Maimun Wahab Mangara Sihaloho Masri Kudrat Umar Masrid Pikoli Meyko Panigoro Mian Kau Mohamad Ikbal Bahua Muratni Ismail Musa, Weni J.A Musa, Weny J.A. Najmah, Najmah Nani, Srimukmin Netty Ino Ischak Neva Lionitha Ibrahim Nggole, Siti Istiqomah Ningkaula, T. A. Nita Suleman Nurhayati Bialangi Pahrun, Abdul Wahab Perry Zakaria Pore, Syarifah Pratiwi Hassan PUPUNG PUSPA ARDINI Puriyanto, Edi R. Abdullah Radia Hafid Rahma, Hikmatur Rahmawati Hilala Rampi Yusuf Ranjani, Intan Salsabila Putri Regina Olii Romario Abdullah Rusijono Rusijono Rustam I. Husain S. Gani, Melinda Sangkota, Vivi Dia Afrianti Sarson W DJ Pomalato Socheath Mam Sri Andrawati Biya Subawa, Kadek Suchi Wulandari Dai Sunardi Sunardi Suryanto Suryanto Suteno, Ivani Kusnadi Syamsu Qomar Badu Syawal, Apriyanto T. A. Ningkaula Tahir, Wawan Thayban, Thayban Triwahyuni S. Umamah Umar, Ahmat Sudir Umarudin Nini Said Berlin Weny J.A Musa Wiwy Triyanty Pulukadang Wulansari, Najwa Shanti Yahyu Tanaiyo Yuszda K Salimi